GENERAL INFO
Title:
000124294
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90882
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 Cl 1 F 1 N 2 O 5
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:
-1393.29878765
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.8312
1.6509
2.6040
9.3540
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.5232
-116.5736
-116.0680
-6.1685
6.6625
-3.4440
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1393.29878304
Eh
Zero-point correction
0.195864
Eh
Thermal correction to Energy
0.213424
Eh
Thermal correction to Enthalpy
0.214368
Eh
Thermal correction to Gibbs Free Energy
0.148425
Eh
Sum of electronic and zero-point Energies
-1393.102919
Eh
Sum of electronic and thermal Energies
-1393.085359
Eh
Sum of electronic and thermal Enthalpies
-1393.084415
Eh
Sum of electronic and thermal Free Energies
-1393.150358
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9221
37.2479
48.7372
78.0477
82.1868
103.7396
146.3945
166.4241
172.1974
192.9366
202.2063
216.4897
225.9065
234.3594
263.1565
277.9696
310.5754
341.1517
359.2362
395.6520
406.8449
434.0548
509.5569
529.7862
563.8495
609.3978
634.0753
654.2987
690.2195
710.1766
743.8200
771.7571
782.9526
807.3791
820.9052
869.3598
876.8881
923.2909
972.6669
990.3579
1008.7861
1025.3508
1038.9715
1047.8795
1062.7149
1105.0988
1120.3122
1184.5031
1193.3106
1204.1192
1225.2125
1235.6458
1247.4145
1256.1696
1298.4761
1312.0978
1319.5009
1327.5705
1348.0638
1354.7405
1366.4484
1394.6986
1420.0476
1425.6550
1453.2137
1607.6906
1641.6326
1660.6579
2906.2095
2941.4715
2998.6734
3031.0262
3043.3719
3105.7338
3210.9067
3522.7892
3571.1942
3584.7452
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.9917
-1.2826
-2.2365
9.3540
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.2980
-115.9560
-115.2955
4.8621
-7.4040
-3.1905
Report data
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