GENERAL INFO
Title:
000053924
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35048
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 Cl 1 N 2 O 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:
-1032.81759269
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8912
1.0573
-2.5936
2.9392
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.7572
-89.9457
-92.9767
0.1073
-7.2518
0.4646
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1032.81764050
Eh
Zero-point correction
0.214200
Eh
Thermal correction to Energy
0.228776
Eh
Thermal correction to Enthalpy
0.229721
Eh
Thermal correction to Gibbs Free Energy
0.171822
Eh
Sum of electronic and zero-point Energies
-1032.603441
Eh
Sum of electronic and thermal Energies
-1032.588864
Eh
Sum of electronic and thermal Enthalpies
-1032.587920
Eh
Sum of electronic and thermal Free Energies
-1032.645819
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.8379
58.1095
66.3742
98.3079
112.7567
131.2344
184.4306
199.1497
213.8971
228.1486
234.2535
289.1072
302.0347
324.9911
356.5610
387.2573
457.5924
509.7556
513.2394
536.3511
575.4371
610.5137
623.6669
641.0819
710.8121
745.4003
772.6164
804.4187
856.2359
894.5062
933.8323
970.2716
981.7806
989.1744
995.2931
1052.0698
1083.4700
1114.2796
1134.8093
1149.7779
1175.9823
1185.6683
1204.3444
1222.6870
1242.2022
1282.1017
1337.9980
1366.5194
1399.8102
1416.9286
1437.2833
1450.9098
1455.5700
1462.7372
1466.2168
1473.8656
1478.6594
1494.1064
1497.0838
1573.1759
1608.5858
1637.6391
2810.9937
2860.9087
2948.4018
2981.8295
3003.4898
3064.8395
3078.3063
3092.0862
3135.8824
3157.4261
3179.6076
3469.0847
3491.9961
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7403
-0.6461
-2.7699
2.9390
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.6295
-89.2742
-94.0554
-2.7181
6.5344
-0.1271
Report data
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