GENERAL INFO
Title:
000107626
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84856
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 30 O 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1193.77291641
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3746
-0.0180
0.3285
1.4134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-228.5873
-152.1026
-158.8186
10.6771
-31.5845
6.3831
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1193.77302828
Eh
Zero-point correction
0.478675
Eh
Thermal correction to Energy
0.505347
Eh
Thermal correction to Enthalpy
0.506291
Eh
Thermal correction to Gibbs Free Energy
0.422875
Eh
Sum of electronic and zero-point Energies
-1193.294353
Eh
Sum of electronic and thermal Energies
-1193.267681
Eh
Sum of electronic and thermal Enthalpies
-1193.266737
Eh
Sum of electronic and thermal Free Energies
-1193.350153
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.1790
35.3758
39.8330
51.8980
72.1150
78.2736
93.1784
95.1873
116.1678
126.6089
139.2477
140.5667
161.8487
171.2081
183.0640
192.9125
206.0351
217.1712
233.2879
246.0632
254.4367
261.4432
270.9003
277.6273
317.0936
324.7740
337.9962
344.7829
354.8628
371.3814
393.8473
416.7978
419.4707
431.0996
456.3609
481.4741
503.4568
517.0660
529.5661
535.5883
563.4562
572.5620
582.9411
587.9624
599.1623
628.2677
650.4959
679.6273
685.0621
714.0037
758.1755
767.0250
779.1624
804.5709
821.4063
831.7568
841.0036
859.7513
882.9663
901.7560
906.9397
919.6908
928.6614
933.8534
942.6437
952.0022
959.1602
971.0160
992.0935
994.9054
1000.3523
1013.2150
1028.4396
1033.2273
1038.7707
1039.5532
1052.3701
1066.0888
1077.9477
1086.6288
1088.7018
1109.2229
1116.9834
1137.0464
1144.3915
1152.2988
1159.2848
1167.6320
1184.4266
1191.9467
1199.9669
1209.9358
1217.1901
1222.1722
1234.1435
1239.5228
1251.6718
1265.2689
1276.8222
1278.9091
1287.0613
1302.2664
1309.9499
1318.8588
1322.1598
1331.1107
1337.1226
1339.5357
1347.7837
1356.6893
1364.4702
1365.9839
1381.3351
1382.8631
1402.2446
1445.4271
1447.6049
1449.7922
1450.9090
1453.5587
1455.8538
1460.2239
1462.7766
1464.5729
1467.1878
1472.0821
1477.9140
1482.4520
1485.0051
1491.2602
1585.2227
1618.7058
1622.6684
1638.6165
1655.9096
2916.9552
2950.2104
2963.2676
2972.6410
2979.4621
2980.0443
2982.5698
2986.2149
2992.6759
2994.2185
2996.7408
3004.7434
3015.5701
3037.3771
3038.2914
3043.6911
3045.8338
3055.6449
3062.7870
3080.3002
3083.4057
3084.5777
3086.2754
3095.0903
3096.5327
3100.1522
3119.1478
3121.1919
3126.2723
3140.6438
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3723
0.1970
-0.2727
1.4130
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-229.3436
-157.8766
-152.4181
-22.7875
23.5730
6.0656
Report data
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