GENERAL INFO
Title:
000066074
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39678
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 20 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:
-425.710279803
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4731
-0.1046
-1.1602
1.2573
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.0901
-63.3419
-67.2781
0.5269
-1.3015
-0.4309
JOB
|
Energies
Energy
Value
Units
SCF Done:
-425.710233956
Eh
Zero-point correction
0.273032
Eh
Thermal correction to Energy
0.286584
Eh
Thermal correction to Enthalpy
0.287528
Eh
Thermal correction to Gibbs Free Energy
0.232228
Eh
Sum of electronic and zero-point Energies
-425.437202
Eh
Sum of electronic and thermal Energies
-425.423650
Eh
Sum of electronic and thermal Enthalpies
-425.422706
Eh
Sum of electronic and thermal Free Energies
-425.478006
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.4079
45.1392
58.9106
96.4837
121.3921
154.5188
211.0181
227.6940
232.7030
238.1285
274.2885
299.8298
310.6578
331.1185
349.9194
405.7888
426.5027
465.5527
548.7328
734.6771
773.4053
812.6998
843.9557
906.9834
969.5174
1014.7422
1031.7219
1036.4062
1057.1457
1073.5335
1082.4414
1088.3469
1093.4351
1101.8630
1121.3851
1133.2977
1152.6796
1207.5444
1215.6809
1255.5011
1259.0681
1268.2085
1286.2581
1296.1184
1302.1093
1356.1159
1365.3672
1373.9200
1415.6625
1416.9171
1438.7416
1439.2957
1456.8341
1458.3099
1459.5287
1461.0762
1472.0413
1473.9968
1474.5058
1476.7336
1479.1543
1484.2408
1486.1303
1491.7145
2802.0400
2815.2437
2831.6643
2835.2580
2848.9809
2852.9443
2971.0390
2983.2629
2997.9858
2999.3055
3013.5130
3014.1048
3022.9499
3025.2231
3027.7081
3065.8878
3073.2795
3073.7888
3081.7213
3087.2788
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4678
-0.2964
1.1289
1.2575
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.0641
-63.6190
-67.0830
-0.2496
-1.3414
1.0696
Report data
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