GENERAL INFO
Title:
000117590
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89435
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 28 N 4 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:
-1106.85640071
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8485
6.4486
1.3883
7.1851
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.6554
-144.9715
-135.4466
-18.9056
-0.9382
15.9843
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1106.85630919
Eh
Zero-point correction
0.425469
Eh
Thermal correction to Energy
0.453428
Eh
Thermal correction to Enthalpy
0.454372
Eh
Thermal correction to Gibbs Free Energy
0.365319
Eh
Sum of electronic and zero-point Energies
-1106.430840
Eh
Sum of electronic and thermal Energies
-1106.402881
Eh
Sum of electronic and thermal Enthalpies
-1106.401937
Eh
Sum of electronic and thermal Free Energies
-1106.490990
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0463
19.2065
33.6065
44.9420
51.0819
56.0450
72.3147
82.0810
85.2039
97.2505
102.8075
123.8666
137.2768
144.8948
149.8998
165.7777
170.0248
180.3827
196.2908
198.3900
205.8515
230.0228
234.0418
244.2348
253.6200
262.0355
282.0827
288.0692
294.4666
320.6885
325.6462
337.9123
352.4213
378.6982
406.9065
424.1974
463.5053
488.7510
504.3766
510.3459
513.8653
580.1337
596.3408
606.2988
666.5745
672.8172
687.9718
705.3702
736.3229
765.3337
774.3736
802.6523
813.1379
852.8628
881.7122
901.2194
910.1440
931.5221
941.7092
954.5748
956.7390
960.6889
963.5022
966.0467
980.9849
987.7907
999.3652
1032.1506
1036.1055
1046.3888
1054.0523
1078.3360
1079.8861
1102.3042
1120.1798
1137.6228
1160.6363
1169.5083
1177.9739
1180.6304
1203.1683
1241.4356
1265.4172
1282.9189
1285.6904
1286.9370
1306.4132
1310.4538
1353.4128
1356.8795
1372.5434
1382.7711
1384.4314
1388.5453
1394.1499
1397.1442
1401.2088
1443.3322
1450.0043
1455.4430
1455.8391
1461.0913
1462.5151
1462.8964
1466.4724
1473.6774
1477.0564
1477.8915
1478.8444
1481.2183
1483.1808
1484.6467
1487.9777
1501.3935
1529.1623
1611.6432
1615.2903
1668.4595
1700.9021
2961.8182
2963.1445
2966.5947
2967.3032
2971.3650
2972.4493
2975.2220
2978.9449
2984.3431
3017.4005
3023.1202
3035.5142
3035.7308
3038.8121
3043.4272
3046.3451
3048.4876
3066.5816
3070.1828
3072.6166
3082.3510
3088.5514
3095.5836
3106.8506
3113.0890
3113.8351
3296.7512
3460.4720
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9678
6.8124
1.1609
7.1853
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.9846
-136.6275
-146.5681
13.2560
-0.9637
-16.5363
Report data
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