GENERAL INFO
Title:
000110588
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88962
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 14 Cl 1 N 1 O 2
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:
-1358.36330894
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7702
-6.0420
0.2519
6.0960
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.5239
-119.5860
-141.1492
7.3404
1.8556
-2.1775
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1358.36329269
Eh
Zero-point correction
0.272133
Eh
Thermal correction to Energy
0.291157
Eh
Thermal correction to Enthalpy
0.292101
Eh
Thermal correction to Gibbs Free Energy
0.223056
Eh
Sum of electronic and zero-point Energies
-1358.091160
Eh
Sum of electronic and thermal Energies
-1358.072136
Eh
Sum of electronic and thermal Enthalpies
-1358.071192
Eh
Sum of electronic and thermal Free Energies
-1358.140237
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0781
24.7967
47.7105
73.7756
101.2013
121.4420
127.0133
137.0720
158.0683
164.5001
176.5225
243.4011
270.7797
288.4400
295.4874
302.3933
330.5592
349.9142
353.6534
418.6790
423.4585
431.9952
440.2362
448.4293
479.4024
497.9702
538.6923
553.4773
560.6646
612.3170
623.0310
670.0400
685.0449
693.2205
701.2100
720.0020
746.4656
750.8455
755.7125
777.7847
790.0221
822.9538
833.8863
856.4461
881.0609
888.8760
919.5170
929.1543
935.6509
950.5985
965.5423
988.9695
996.3465
1023.9282
1030.3545
1045.8386
1062.5706
1109.3003
1128.5164
1163.8952
1170.8143
1174.9752
1193.1657
1218.6154
1237.2078
1257.7113
1269.9113
1283.6007
1298.6615
1345.9241
1360.2616
1395.1538
1402.7148
1414.4353
1431.5309
1446.2850
1459.8917
1468.3913
1478.7936
1486.9413
1501.9648
1542.8064
1553.6912
1589.9462
1601.2749
1612.4926
1615.2529
1640.6234
2986.0941
3065.2339
3097.5860
3114.1313
3118.4910
3122.5144
3128.0947
3143.1044
3146.7696
3162.5959
3170.6258
3183.1221
3512.5021
3614.8375
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9986
6.0115
-0.1618
6.0960
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.2805
-117.6096
-141.1380
-4.5773
-2.6501
-1.0003
Report data
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