GENERAL INFO
Title:
000107387
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85066
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 21 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-616.427570791
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0361
-0.5743
0.0718
0.5799
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
15.2502
-74.6971
-90.6766
0.4490
0.0365
-0.8175
JOB
|
Energies
Energy
Value
Units
SCF Done:
-616.427570991
Eh
Zero-point correction
0.320167
Eh
Thermal correction to Energy
0.335275
Eh
Thermal correction to Enthalpy
0.336219
Eh
Thermal correction to Gibbs Free Energy
0.276283
Eh
Sum of electronic and zero-point Energies
-616.107404
Eh
Sum of electronic and thermal Energies
-616.092296
Eh
Sum of electronic and thermal Enthalpies
-616.091352
Eh
Sum of electronic and thermal Free Energies
-616.151288
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.7840
39.1050
44.2951
70.6359
97.4480
122.9448
169.0717
185.7593
197.2853
231.6745
245.5042
271.1151
275.5897
304.6678
396.2831
401.7661
455.0818
456.9547
570.1929
573.4213
576.1495
643.0976
680.9813
792.0613
801.2759
841.3482
852.7105
854.6146
861.7875
863.6719
883.6642
900.9633
913.8279
914.1928
924.1008
924.5873
940.9305
976.7822
978.3972
1003.1682
1063.3580
1064.6251
1095.9273
1104.1164
1106.7421
1107.4612
1167.1465
1169.3552
1175.3719
1176.4417
1215.7068
1224.5661
1224.7912
1238.7399
1242.7545
1245.8642
1265.7286
1274.7111
1284.3718
1309.0041
1311.3137
1320.0294
1321.0725
1321.8136
1327.7697
1337.3429
1337.7416
1368.8080
1396.8968
1431.2099
1469.9788
1471.1668
1473.5910
1473.8121
1475.8580
1475.9742
1487.6149
1488.1699
1574.3105
1623.2892
1655.6169
2990.0942
2990.3927
2995.0615
2995.4603
3025.2089
3025.4550
3027.7466
3027.8686
3056.6927
3057.2801
3075.2086
3075.3985
3078.8419
3099.9099
3100.0114
3111.3563
3111.5126
3120.5849
3121.1971
3139.0096
3141.9219
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0005
-0.7288
-0.0492
0.7305
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
15.2521
-74.6512
-90.6833
-0.0013
0.0314
0.7541
Report data
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