GENERAL INFO
Title:
000064275
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40121
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 N 2
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:
-695.716007630
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4097
-0.0199
0.1672
0.4429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.8376
-102.0246
-108.1837
-0.1347
-2.3242
-0.3122
JOB
|
Energies
Energy
Value
Units
SCF Done:
-695.716110024
Eh
Zero-point correction
0.389644
Eh
Thermal correction to Energy
0.404351
Eh
Thermal correction to Enthalpy
0.405296
Eh
Thermal correction to Gibbs Free Energy
0.348961
Eh
Sum of electronic and zero-point Energies
-695.326466
Eh
Sum of electronic and thermal Energies
-695.311759
Eh
Sum of electronic and thermal Enthalpies
-695.310814
Eh
Sum of electronic and thermal Free Energies
-695.367149
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.8343
55.7957
131.9194
153.4035
206.8947
227.5523
234.8327
241.9194
279.4465
295.3534
313.6473
342.2306
370.8579
384.2482
397.3109
407.0257
411.3972
428.5540
440.9217
450.1365
487.9005
516.2736
636.7238
639.4892
643.4801
691.9634
754.0968
767.6758
805.0137
808.6048
815.3345
851.4921
869.7308
871.9797
877.6685
927.1539
938.1095
946.0440
950.0371
968.1093
974.1445
976.5909
1009.2558
1042.1062
1044.5756
1046.5255
1049.1471
1050.1375
1072.2946
1079.0391
1099.5729
1103.0058
1107.0493
1108.8923
1113.2759
1117.6857
1137.8164
1141.3060
1149.4644
1182.1465
1188.5152
1197.9092
1219.9726
1255.5010
1276.1359
1279.4112
1280.7113
1283.2400
1288.1882
1297.2190
1298.6334
1306.2558
1315.5792
1316.6602
1325.3653
1341.8331
1342.9764
1350.1254
1351.7322
1354.6115
1359.2964
1366.6425
1373.9247
1382.3379
1426.7181
1448.6674
1452.3711
1453.8995
1456.1850
1457.0904
1460.3668
1463.8981
1467.5083
1469.1823
1472.8189
1479.0578
1488.1108
2840.7293
2842.5491
2859.7458
2870.3452
2881.3070
2959.7527
2961.7570
2962.1750
2965.4530
2972.5786
2977.7662
2988.7876
2992.5901
3004.4801
3013.6544
3015.3291
3016.6561
3018.8078
3019.7441
3024.8340
3027.1292
3036.8561
3042.2852
3066.9016
3072.1569
3073.5722
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4061
0.0285
-0.1744
0.4429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.6883
-102.0080
-108.2854
0.0239
2.1973
-0.0138
Report data
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