GENERAL INFO
Title:
000054490
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34764
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 24 N 2 O 3
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:
-958.024796155
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0013
1.7656
0.6194
2.7397
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.9503
-123.8847
-126.9961
1.6928
-0.2679
-1.8463
JOB
|
Energies
Energy
Value
Units
SCF Done:
-958.024770987
Eh
Zero-point correction
0.379400
Eh
Thermal correction to Energy
0.400721
Eh
Thermal correction to Enthalpy
0.401665
Eh
Thermal correction to Gibbs Free Energy
0.324475
Eh
Sum of electronic and zero-point Energies
-957.645371
Eh
Sum of electronic and thermal Energies
-957.624050
Eh
Sum of electronic and thermal Enthalpies
-957.623106
Eh
Sum of electronic and thermal Free Energies
-957.700296
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-20.1408
15.3708
20.0513
25.2888
39.5607
52.8063
55.3879
67.8457
75.7329
85.7209
107.7478
117.8319
139.4522
202.3502
206.2779
219.5702
236.5023
240.8514
258.0259
291.2342
317.2541
337.3909
359.1061
371.6318
413.6230
443.9939
475.6195
558.6757
580.1486
597.3001
622.1548
646.0280
654.5718
663.3610
699.9805
702.4965
763.1121
776.9248
793.9384
806.6786
816.4512
840.6065
854.6723
862.9037
892.3187
894.0120
900.6461
915.8497
938.2656
959.7696
967.4688
985.4811
986.1115
1003.7265
1014.9225
1027.5020
1058.7247
1070.7988
1073.3837
1084.3892
1097.1961
1097.9686
1116.5699
1138.9396
1143.7293
1154.2227
1155.6103
1180.2962
1188.2243
1190.4859
1199.0199
1199.8415
1216.4317
1238.2443
1245.3240
1253.3861
1264.9836
1281.2474
1289.6451
1299.9178
1311.5157
1312.6140
1331.8376
1338.8327
1352.3552
1384.6527
1386.7490
1393.0588
1399.3034
1428.2299
1455.2321
1459.7665
1463.0218
1466.3365
1471.4022
1480.1398
1480.1984
1480.7255
1485.5702
1494.1089
1498.3161
1527.3551
1603.9760
1626.2078
1666.7213
2842.8214
2863.6391
2871.5987
2901.2164
2921.0226
2940.8425
2967.1030
2994.7126
3011.9333
3022.4183
3028.4252
3032.9877
3038.4492
3042.2269
3068.5518
3092.4680
3092.5701
3101.5464
3118.5734
3119.2411
3145.4211
3148.1961
3190.4129
3541.8469
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0289
-1.5402
1.0094
2.7400
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.6868
-123.3995
-127.7571
1.5098
0.6262
0.9834
Report data
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