GENERAL INFO
Title:
000124869
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90568
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 10 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:
-952.556471522
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0861
-0.5125
-1.7374
5.3990
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.6557
-130.5807
-117.6328
11.4086
-7.3676
3.5336
JOB
|
Energies
Energy
Value
Units
SCF Done:
-952.556467308
Eh
Zero-point correction
0.215315
Eh
Thermal correction to Energy
0.230947
Eh
Thermal correction to Enthalpy
0.231891
Eh
Thermal correction to Gibbs Free Energy
0.172607
Eh
Sum of electronic and zero-point Energies
-952.341152
Eh
Sum of electronic and thermal Energies
-952.325521
Eh
Sum of electronic and thermal Enthalpies
-952.324576
Eh
Sum of electronic and thermal Free Energies
-952.383861
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.4839
54.6333
80.8115
112.9568
158.2126
174.1267
189.7438
204.1712
224.6540
263.0747
285.0320
326.7539
354.6088
373.0382
400.7258
418.5983
431.5796
434.7512
439.6784
466.5532
472.5890
486.7491
503.9458
543.2681
558.8166
587.4555
597.4177
647.8830
663.3506
690.1598
725.7829
745.2028
768.2647
791.1412
808.6568
834.0900
850.3908
865.5922
917.1472
928.6971
935.6471
954.0550
969.5741
984.8962
987.3064
996.1600
1056.7479
1089.7604
1145.6445
1158.1375
1178.1032
1183.7738
1211.7825
1225.6050
1256.7126
1274.0357
1287.2750
1301.8621
1327.7717
1346.4257
1383.2633
1395.6316
1409.0485
1409.1312
1445.3508
1452.3663
1456.7596
1472.5095
1510.3184
1531.6882
1581.3441
1586.8991
1599.7770
1617.5010
2612.1210
2963.3411
3067.4309
3119.8650
3137.9309
3157.5522
3177.3383
3179.6734
3420.7732
3533.8947
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0011
-0.8943
-1.8260
5.3986
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.9313
-128.5832
-117.6893
14.9790
-6.7060
3.0253
Report data
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