GENERAL INFO
Title:
000107262
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85254
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 Br 1 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:
-456.963978665
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5442
0.9936
0.3512
1.1861
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.7265
-81.0946
-84.8242
5.5849
0.2284
-0.3850
JOB
|
Energies
Energy
Value
Units
SCF Done:
-456.963979627
Eh
Zero-point correction
0.216097
Eh
Thermal correction to Energy
0.228965
Eh
Thermal correction to Enthalpy
0.229909
Eh
Thermal correction to Gibbs Free Energy
0.175321
Eh
Sum of electronic and zero-point Energies
-456.747883
Eh
Sum of electronic and thermal Energies
-456.735015
Eh
Sum of electronic and thermal Enthalpies
-456.734071
Eh
Sum of electronic and thermal Free Energies
-456.788658
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.8873
50.1595
74.0245
96.8949
140.3845
186.8160
199.1937
225.7414
249.2663
267.6667
299.5922
339.1198
402.9917
418.0335
447.2503
457.3423
535.1171
589.3949
646.0038
672.9130
723.3926
756.9104
817.4081
831.4471
872.0757
883.5053
924.2184
950.0478
986.7158
1000.0921
1036.4999
1037.8060
1054.5420
1081.9366
1102.1299
1130.8889
1167.2480
1172.7555
1182.9147
1213.9787
1215.9759
1281.6077
1290.2218
1332.2602
1340.7655
1368.5818
1380.8697
1421.4400
1434.5924
1455.7173
1457.5192
1463.7194
1466.8154
1473.9240
1486.6566
1496.5636
1568.5184
1600.4458
2861.3373
2874.7739
2980.6359
2983.9185
3027.8320
3051.2790
3078.0793
3083.4224
3087.1604
3126.9649
3141.4511
3157.5882
3173.2228
3428.4924
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4386
1.0001
-0.4632
1.1862
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.0029
-78.5977
-84.9093
-6.2986
0.8485
-0.3877
Report data
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