GENERAL INFO
Title:
Graphene
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193465
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 48 H 18
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1839.59583044
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0000
0.0000
-0.0003
0.0003
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.3126
-200.2684
-278.2821
0.3028
-0.0006
0.0014
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1839.59583044
Eh
Zero-point correction
0.501615
Eh
Thermal correction to Energy
0.528795
Eh
Thermal correction to Enthalpy
0.529739
Eh
Thermal correction to Gibbs Free Energy
0.447267
Eh
Sum of electronic and zero-point Energies
-1839.094216
Eh
Sum of electronic and thermal Energies
-1839.067036
Eh
Sum of electronic and thermal Enthalpies
-1839.066091
Eh
Sum of electronic and thermal Free Energies
-1839.148564
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.1883
43.3181
47.3766
66.4463
90.1346
97.0560
137.8278
165.8748
167.5687
183.7950
210.8961
231.6723
250.4777
252.7415
253.7769
264.0868
271.4921
282.0898
291.8997
321.1101
324.4774
341.6594
346.1206
356.0075
368.9186
380.1714
392.5534
399.3356
400.0941
428.6332
447.0448
466.1140
469.2595
476.7967
485.5071
499.9449
513.1896
532.5697
544.7562
549.7765
551.9214
561.6429
565.4130
570.1258
572.0838
579.6877
584.0715
586.0641
599.7370
614.4608
617.1450
620.5393
626.2673
633.8302
634.7501
635.7682
637.4743
654.3004
671.0875
684.2932
688.6561
697.9842
698.6412
715.9563
721.3031
741.3622
747.6702
750.4258
753.7229
764.6041
767.9016
770.0050
778.6666
801.5779
803.6234
807.7700
810.3923
818.3176
823.7388
835.4954
843.7319
855.5048
865.5619
866.5829
887.4050
887.4245
889.4627
921.5452
921.7711
922.0593
934.4346
934.4674
940.6183
964.1494
972.4106
983.9212
983.9736
1004.2462
1004.2763
1013.3924
1013.4717
1035.3986
1042.6068
1066.8106
1096.1204
1103.0882
1116.3952
1121.0148
1137.9230
1171.8062
1172.3255
1179.7484
1180.1029
1188.8789
1190.8727
1204.3662
1219.3024
1224.9996
1228.9281
1244.1374
1244.3265
1259.6053
1266.6038
1297.5468
1299.8212
1311.6159
1314.7761
1325.5780
1337.6970
1346.1035
1353.5737
1361.5441
1372.8044
1383.7782
1391.9764
1397.9582
1409.7428
1418.7344
1425.5849
1433.5779
1436.6861
1437.3681
1456.4994
1457.2589
1460.2241
1463.5098
1472.8900
1477.6829
1485.4776
1493.5284
1519.3641
1522.4948
1528.1276
1532.8525
1546.1270
1547.6072
1563.9273
1576.5111
1586.8821
1611.1180
1614.0736
1635.3793
1649.7042
1651.6935
1654.1792
1655.2104
1662.6471
1677.6037
1693.9022
1698.3119
1699.8453
1705.2520
1723.4388
1724.9763
3217.9009
3217.9065
3218.8366
3218.8522
3219.8171
3219.8189
3223.1067
3223.1127
3232.4240
3232.5059
3237.5064
3237.6588
3240.5343
3240.5997
3250.1306
3250.1415
3261.4033
3261.4457
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0000
0.0000
-0.0003
0.0003
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.3127
-200.2683
-278.2821
0.3027
-0.0006
0.0014
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