GENERAL INFO
Title:
000066024
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39722
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:
-444.187464378
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7279
-0.8889
-0.1878
1.1641
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.6205
-67.1274
-66.9148
0.5614
1.0146
2.8901
JOB
|
Energies
Energy
Value
Units
SCF Done:
-444.187476271
Eh
Zero-point correction
0.225726
Eh
Thermal correction to Energy
0.237228
Eh
Thermal correction to Enthalpy
0.238173
Eh
Thermal correction to Gibbs Free Energy
0.186996
Eh
Sum of electronic and zero-point Energies
-443.961750
Eh
Sum of electronic and thermal Energies
-443.950248
Eh
Sum of electronic and thermal Enthalpies
-443.949304
Eh
Sum of electronic and thermal Free Energies
-444.000480
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1452
37.2297
82.9613
113.4738
202.5992
207.4375
240.3783
248.5277
299.8606
390.7651
405.3956
415.1916
464.7415
501.9110
587.0993
616.2390
667.7026
706.7208
748.5588
796.4830
838.4793
858.5726
914.3193
915.1799
941.8393
949.6888
980.6715
989.1896
993.7844
1008.4041
1025.0710
1069.8994
1090.1967
1142.5075
1156.6999
1169.4180
1180.0161
1186.0974
1208.6189
1218.8839
1296.0384
1322.3915
1336.4093
1356.8563
1373.3256
1387.4745
1388.2010
1439.2516
1449.0812
1465.4737
1468.7758
1476.7739
1478.4508
1485.2614
1491.4216
1592.9489
1614.5934
2838.3363
2854.0781
2974.1106
2980.7669
2987.7752
3066.4478
3075.3832
3084.3704
3090.5200
3113.1947
3123.1881
3136.4001
3149.9827
3162.1297
3427.8040
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6779
-0.6738
-0.6642
1.1640
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.0032
-64.2632
-69.7222
-1.0744
0.0044
1.0780
Report data
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