GENERAL INFO
Title:
000059648
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37585
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 23 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:
-525.077668668
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1995
-0.4060
-0.6118
0.7609
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.7640
-82.4096
-83.1862
0.0678
-0.4905
-1.1240
JOB
|
Energies
Energy
Value
Units
SCF Done:
-525.077556692
Eh
Zero-point correction
0.330009
Eh
Thermal correction to Energy
0.343554
Eh
Thermal correction to Enthalpy
0.344498
Eh
Thermal correction to Gibbs Free Energy
0.287382
Eh
Sum of electronic and zero-point Energies
-524.747547
Eh
Sum of electronic and thermal Energies
-524.734003
Eh
Sum of electronic and thermal Enthalpies
-524.733059
Eh
Sum of electronic and thermal Free Energies
-524.790174
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.0903
46.3754
78.6792
106.1680
141.6150
169.7019
224.5316
233.1075
260.2743
271.5912
312.6919
331.2800
374.2806
384.1133
399.6502
450.7725
481.8086
538.9124
644.1107
731.1822
735.6866
741.9258
776.8582
799.1371
810.9769
852.5087
854.5022
895.1235
903.2662
933.9813
941.9215
962.8426
968.9313
987.6259
1008.0241
1031.5330
1060.3734
1077.5436
1080.5176
1085.3867
1097.9804
1115.9985
1120.8362
1127.8834
1144.8127
1148.9626
1166.2704
1213.4268
1234.0264
1252.6827
1254.3469
1256.2346
1274.2087
1287.8057
1290.8226
1299.4963
1314.8224
1327.8042
1329.6946
1339.9704
1344.6868
1346.0912
1352.9098
1357.9452
1368.3525
1374.9480
1386.0041
1394.6836
1453.3218
1455.6095
1458.4683
1461.4256
1464.4917
1468.7789
1471.9103
1475.5038
1478.4735
1482.6060
1489.5112
2789.9481
2798.7243
2816.7629
2952.3640
2953.4797
2962.4304
2963.4760
2972.5511
2977.7273
2981.4140
2982.7925
2991.3098
2992.4743
2998.0112
3006.3059
3012.9814
3013.5620
3026.7179
3029.7239
3044.3449
3069.7955
3071.7936
3072.3070
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1924
-0.4425
-0.5884
0.7610
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.7836
-82.5337
-83.0616
0.0220
-0.5242
-1.1535
Report data
This HTML file