GENERAL INFO
Title:
000108652
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85846
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 30 N 2 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:
-735.154675708
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7298
-4.3482
1.6367
4.9576
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.6718
-132.7299
-106.0635
6.2686
-0.1893
3.5610
JOB
|
Energies
Energy
Value
Units
SCF Done:
-735.154720556
Eh
Zero-point correction
0.422398
Eh
Thermal correction to Energy
0.444941
Eh
Thermal correction to Enthalpy
0.445885
Eh
Thermal correction to Gibbs Free Energy
0.366266
Eh
Sum of electronic and zero-point Energies
-734.732323
Eh
Sum of electronic and thermal Energies
-734.709780
Eh
Sum of electronic and thermal Enthalpies
-734.708836
Eh
Sum of electronic and thermal Free Energies
-734.788454
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6040
25.7712
34.2557
40.7871
47.0098
61.2228
67.1624
76.8170
92.2394
101.8852
106.4804
127.5738
129.4428
140.9742
149.4558
169.4861
203.2225
219.7954
226.5346
234.8733
247.6482
295.2731
328.7401
339.1437
375.8772
398.9422
431.2728
456.4809
471.5740
521.5077
677.8863
724.0157
724.3908
733.4033
737.4904
760.3573
765.6490
818.6534
824.8689
847.2676
888.6824
889.3150
908.4490
910.2768
979.1532
989.9350
997.6302
998.8375
1023.9099
1031.2499
1035.1789
1041.1533
1049.6412
1073.5662
1076.5129
1082.1297
1082.8859
1108.7011
1118.9899
1121.8680
1182.8919
1189.2281
1213.2373
1221.1929
1226.5546
1228.6400
1251.5237
1258.8003
1272.5544
1274.6006
1281.0359
1285.0916
1288.3068
1292.4518
1296.6518
1297.9243
1304.2879
1318.1612
1321.9932
1329.5447
1344.8734
1350.2647
1351.7363
1355.4058
1356.6914
1360.1634
1367.1294
1388.0264
1388.9045
1439.3657
1456.1589
1462.5696
1463.2716
1463.6756
1463.9975
1468.5774
1469.7878
1475.4246
1476.6256
1477.0670
1477.7814
1483.1764
1484.6124
1488.8321
1489.4769
2951.2146
2951.5040
2952.6152
2954.0224
2959.0600
2960.6667
2967.9058
2968.6207
2970.4366
2971.5464
2972.5154
2978.0966
2983.9083
2987.2939
2987.4577
2993.7908
2998.3536
2998.8393
3015.2920
3016.3051
3032.1818
3034.8134
3042.9400
3046.9091
3066.4167
3067.9520
3069.0505
3070.9050
3071.6883
3072.4939
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9076
-3.8884
2.4129
4.9578
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.8167
-130.0962
-108.8527
6.7317
-1.7206
8.6391
Report data
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