GENERAL INFO
Title:
000064594
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39961
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 28 N 4 O 1
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:
-1109.83159222
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3532
-1.3846
-1.2824
1.9200
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.1584
-155.0899
-155.0677
7.9497
9.6778
1.7933
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1109.83142278
Eh
Zero-point correction
0.460193
Eh
Thermal correction to Energy
0.481987
Eh
Thermal correction to Enthalpy
0.482931
Eh
Thermal correction to Gibbs Free Energy
0.408902
Eh
Sum of electronic and zero-point Energies
-1109.371229
Eh
Sum of electronic and thermal Energies
-1109.349436
Eh
Sum of electronic and thermal Enthalpies
-1109.348492
Eh
Sum of electronic and thermal Free Energies
-1109.422521
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-25.7290
17.4872
22.3383
42.9618
71.1360
73.0544
84.3610
97.2127
127.4496
161.7198
183.2121
193.1839
240.2385
243.2471
259.5760
270.2964
296.0201
297.1945
339.1055
349.8166
355.7563
386.0255
393.9445
395.7442
404.6311
429.6420
433.5020
438.4102
440.0308
493.9817
503.2779
534.2510
558.0718
574.0060
578.0853
623.0932
632.9385
640.0435
640.5725
651.6956
680.7506
698.2049
720.1551
733.1722
737.6959
746.7711
769.4917
778.3070
804.9547
808.3286
821.4647
835.5299
871.6269
874.2362
880.7929
894.1905
902.7420
911.6019
922.7307
938.9027
944.6383
949.4563
955.4890
974.7826
975.4274
981.0614
986.5039
1012.7468
1035.7224
1045.8087
1047.4714
1048.6526
1065.1822
1085.8450
1091.9455
1103.2299
1105.1204
1107.8333
1113.0110
1114.2676
1128.6065
1139.3832
1168.8244
1181.2905
1188.2626
1197.5991
1209.6867
1218.1581
1263.9378
1269.5898
1278.0841
1285.7768
1287.0515
1289.1220
1299.7611
1310.6449
1312.4121
1313.5303
1324.9436
1334.0385
1341.1494
1343.2196
1344.2605
1349.6315
1353.3601
1359.1269
1359.7817
1361.3654
1388.9186
1396.7021
1426.0197
1440.4237
1453.9659
1454.6725
1462.5376
1465.4356
1466.1894
1467.5969
1469.5263
1475.2894
1477.6156
1488.3008
1489.7984
1507.7554
1614.7337
1624.3599
1628.7514
1655.6335
2950.1183
2959.0058
2964.9281
2966.2937
2970.1959
2976.4408
2980.5160
2989.8084
2994.0805
2997.7465
2999.1866
3008.5988
3010.4811
3023.3370
3025.1852
3025.9204
3033.5844
3045.0540
3058.1636
3063.8961
3089.0147
3098.1140
3130.5624
3141.7546
3154.0602
3168.5102
3443.3941
3513.5784
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4493
0.9459
-1.6091
1.9199
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.0062
-156.4334
-154.7579
3.9567
-10.2682
-0.9831
Report data
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