GENERAL INFO
Title:
000113633
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87500
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 N 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:
-444.180152712
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1504
0.0151
1.4380
4.3925
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.2048
-64.8303
-66.7152
-0.3589
4.2935
0.2585
JOB
|
Energies
Energy
Value
Units
SCF Done:
-444.180169707
Eh
Zero-point correction
0.226675
Eh
Thermal correction to Energy
0.237241
Eh
Thermal correction to Enthalpy
0.238185
Eh
Thermal correction to Gibbs Free Energy
0.191419
Eh
Sum of electronic and zero-point Energies
-443.953494
Eh
Sum of electronic and thermal Energies
-443.942929
Eh
Sum of electronic and thermal Enthalpies
-443.941984
Eh
Sum of electronic and thermal Free Energies
-443.988751
Eh
IR spectrum
Selected frequency:
.... select ....
Base
69.8079
122.2460
172.5122
217.9064
227.0148
229.2342
252.8184
303.2744
328.8380
373.8949
412.9496
440.3412
509.5502
533.2798
556.9702
583.6377
727.5416
794.6110
813.8666
834.7658
846.1064
889.2439
915.0237
923.4777
948.0647
961.2565
995.0295
1008.3042
1027.9188
1045.9531
1063.3704
1077.5142
1089.4425
1132.1277
1146.3852
1166.9540
1189.1484
1226.0794
1240.9916
1244.9178
1252.9045
1273.4482
1278.9317
1291.5366
1316.3993
1321.6996
1340.4565
1391.0479
1393.7003
1469.8170
1469.9524
1473.1593
1475.9747
1479.1654
1480.5617
1492.7871
2179.9043
2971.0967
2972.3519
2978.7842
2997.2931
3004.6757
3011.3152
3011.7467
3051.4383
3057.8533
3062.2802
3066.2872
3068.1397
3071.2436
3072.9490
3077.6535
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9090
-2.8506
-1.6450
4.3925
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.8207
-73.4172
-67.3036
8.2956
3.5531
-3.9192
Report data
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