GENERAL INFO
Title:
000058702
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38195
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 24 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:
-732.568855496
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7752
-0.0246
0.1251
0.7856
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.1384
-101.8085
-114.5183
1.7047
-1.8233
0.1962
JOB
|
Energies
Energy
Value
Units
SCF Done:
-732.568858531
Eh
Zero-point correction
0.369993
Eh
Thermal correction to Energy
0.386553
Eh
Thermal correction to Enthalpy
0.387497
Eh
Thermal correction to Gibbs Free Energy
0.324792
Eh
Sum of electronic and zero-point Energies
-732.198865
Eh
Sum of electronic and thermal Energies
-732.182305
Eh
Sum of electronic and thermal Enthalpies
-732.181361
Eh
Sum of electronic and thermal Free Energies
-732.244067
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0834
37.3128
45.4338
70.2470
106.5561
123.1999
151.8291
190.9617
217.2285
233.2995
250.1873
266.9468
303.7337
332.1709
365.9215
387.9180
395.2872
423.7025
431.3021
448.4253
466.4016
492.8543
504.4548
565.6867
583.2335
638.4229
712.6189
731.9572
746.2021
754.9242
789.0596
804.6794
805.7473
845.9982
853.8771
861.4733
866.4550
905.7138
929.5410
938.3670
957.8434
982.3918
984.0039
990.2071
997.8561
1034.1140
1045.7830
1050.9033
1058.1064
1072.4657
1093.9224
1099.3017
1110.0224
1121.0104
1137.2542
1143.9832
1151.3216
1159.2743
1172.0319
1191.8814
1197.2112
1203.5565
1229.6738
1229.8439
1254.0135
1259.8398
1264.9870
1266.0978
1274.9233
1292.1173
1301.0066
1320.6741
1329.1786
1337.2831
1340.7810
1345.3805
1348.4834
1354.9747
1370.4883
1379.0967
1391.5863
1399.5927
1441.5944
1444.2288
1450.8627
1457.9008
1459.7251
1462.0413
1463.8352
1465.9366
1474.8601
1478.8650
1484.0218
1490.9681
1595.6851
1615.9921
2791.4950
2816.7078
2826.7558
2842.5154
2861.8470
2882.8892
2967.1619
2978.0688
2984.6534
2985.1760
3010.7288
3017.8606
3021.6054
3027.7950
3031.6599
3034.6257
3035.4789
3040.3705
3045.3168
3054.6761
3108.0082
3113.7971
3134.9681
3157.6865
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7743
0.0294
0.1292
0.7856
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.4035
-101.8312
-114.5340
1.7635
1.7820
-0.3084
Report data
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