GENERAL INFO
Title:
000107309
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85196
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 14 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:
-843.667281825
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8762
2.2331
2.1391
3.2141
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.7113
-99.0519
-125.0895
0.6053
4.0376
-4.9446
JOB
|
Energies
Energy
Value
Units
SCF Done:
-843.667293726
Eh
Zero-point correction
0.267433
Eh
Thermal correction to Energy
0.282538
Eh
Thermal correction to Enthalpy
0.283482
Eh
Thermal correction to Gibbs Free Energy
0.225817
Eh
Sum of electronic and zero-point Energies
-843.399861
Eh
Sum of electronic and thermal Energies
-843.384756
Eh
Sum of electronic and thermal Enthalpies
-843.383812
Eh
Sum of electronic and thermal Free Energies
-843.441477
Eh
IR spectrum
Selected frequency:
.... select ....
Base
45.8424
65.8876
118.2357
120.7629
154.7530
180.1355
189.7491
196.4272
240.6919
294.1487
317.8808
330.3885
359.5898
371.2971
401.4298
427.4252
443.8976
489.9404
503.1066
525.8784
549.0738
558.0571
581.5571
603.4873
629.8250
653.4009
662.8377
699.3704
724.9673
755.9891
759.2222
760.3988
775.5674
786.2094
805.0990
829.4470
853.8245
864.6556
877.1117
882.8598
893.2226
911.9401
951.3459
955.9983
958.6811
972.9684
989.4060
993.1196
1029.9090
1033.0078
1063.4103
1103.1654
1152.5512
1158.3011
1170.5963
1173.7922
1180.9704
1197.7158
1209.9978
1219.1530
1234.3288
1237.4666
1251.0752
1274.7168
1286.9807
1314.7577
1341.1766
1376.6170
1397.6036
1405.0165
1413.7386
1418.4495
1434.1737
1451.4280
1461.0405
1484.7051
1521.1724
1578.6607
1595.9227
1600.8729
1619.2453
1631.7779
3007.6309
3078.2220
3114.0940
3122.0218
3122.2440
3128.2748
3136.3394
3141.4376
3142.8309
3154.1345
3162.8646
3169.0524
3340.0615
3529.5149
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9108
2.1553
-2.2039
3.2143
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.9096
-98.6552
-124.9797
-0.5575
4.5297
3.7850
Report data
This HTML file