GENERAL INFO
Title:
000057377
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36010
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 27 N 3 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:
-1203.83863587
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4689
-0.0842
1.5454
4.7294
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.8743
-150.4097
-157.3131
-6.4187
4.0047
5.6619
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1203.83860575
Eh
Zero-point correction
0.439240
Eh
Thermal correction to Energy
0.463719
Eh
Thermal correction to Enthalpy
0.464663
Eh
Thermal correction to Gibbs Free Energy
0.384161
Eh
Sum of electronic and zero-point Energies
-1203.399366
Eh
Sum of electronic and thermal Energies
-1203.374887
Eh
Sum of electronic and thermal Enthalpies
-1203.373943
Eh
Sum of electronic and thermal Free Energies
-1203.454445
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.4856
-10.9475
17.8733
32.6281
40.5011
42.7544
50.4575
65.3596
89.8904
94.1588
128.2464
144.9177
158.5003
182.5699
189.8843
202.9395
207.0408
226.4738
235.0604
239.6038
244.7339
247.7312
277.4082
302.5695
325.6101
343.1345
357.2468
374.5170
381.9485
403.0699
409.1300
415.7589
422.0584
466.6189
472.3451
481.4344
488.4098
505.4508
533.2468
589.7414
604.5571
619.2002
629.1961
651.1735
682.7550
695.7616
724.2940
742.3233
775.4120
781.6634
802.7284
815.0822
817.9992
834.3947
837.0422
842.6473
873.1801
912.4853
914.7436
919.8460
942.8562
946.0539
949.8847
962.1755
971.2807
986.8322
989.9713
996.7214
1001.0559
1025.9845
1053.3368
1069.4036
1074.5016
1089.6760
1101.4496
1111.3248
1123.5148
1137.1460
1149.3559
1153.9347
1154.8457
1179.0533
1190.4660
1191.6300
1202.6798
1217.3584
1230.6904
1237.6914
1240.3579
1277.1506
1282.1624
1296.8786
1304.8901
1312.2384
1322.0102
1329.4819
1339.3539
1342.5663
1353.4524
1363.8276
1367.4523
1374.4306
1375.6479
1376.1705
1378.7272
1388.0018
1395.8168
1409.2730
1419.0001
1441.4141
1448.6694
1451.5944
1453.8347
1462.6438
1464.3069
1465.2713
1469.2820
1470.8448
1475.6927
1481.8546
1490.0157
1499.5396
1579.5190
1622.0984
1643.9675
1707.0148
2881.6985
2886.9819
2939.2460
2952.9432
2957.2060
2970.5129
2975.3491
2989.0022
2995.0217
3001.8905
3010.2332
3043.2162
3046.5921
3061.6178
3065.8521
3070.0750
3078.5276
3081.7301
3084.8237
3094.1008
3095.0998
3111.5316
3141.1052
3147.3384
3164.3975
3170.6429
3602.5732
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4824
1.1179
1.0171
4.7303
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.0798
-160.5144
-147.4919
-7.0629
1.9224
-2.1390
Report data
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