GENERAL INFO
Title:
000104668
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87053
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 14 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:
-992.983040248
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6330
-1.3000
-0.0785
3.8593
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.0700
-111.8351
-117.1453
21.7435
-2.9549
-1.0939
JOB
|
Energies
Energy
Value
Units
SCF Done:
-992.983026221
Eh
Zero-point correction
0.263168
Eh
Thermal correction to Energy
0.283085
Eh
Thermal correction to Enthalpy
0.284029
Eh
Thermal correction to Gibbs Free Energy
0.211734
Eh
Sum of electronic and zero-point Energies
-992.719858
Eh
Sum of electronic and thermal Energies
-992.699942
Eh
Sum of electronic and thermal Enthalpies
-992.698997
Eh
Sum of electronic and thermal Free Energies
-992.771292
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5845
32.4714
37.2115
45.8541
54.7324
86.5404
90.5158
96.5122
106.8012
124.4215
132.7832
192.6149
213.5832
221.7961
235.2245
245.6926
253.5577
304.8432
317.9571
337.5691
384.0675
409.8665
457.6344
476.0210
482.1298
509.7922
534.9118
569.6986
606.8814
623.9445
673.1227
686.2627
693.3102
725.6545
729.6917
744.5665
762.7501
784.7164
823.2910
835.5360
897.2234
907.4466
930.2673
942.0168
966.7349
968.8551
970.0764
971.1196
986.3140
987.5118
989.4579
1020.2306
1072.2790
1077.9098
1102.2279
1114.6909
1115.7498
1148.3064
1149.6606
1150.4067
1169.6261
1175.7382
1196.2185
1205.7886
1260.1986
1301.7372
1309.0575
1382.1241
1400.5759
1421.0477
1424.2205
1437.9016
1440.4117
1448.3614
1451.6389
1452.6176
1463.4045
1464.2090
1472.2204
1585.3793
1596.0874
1603.5898
1613.1643
1624.2527
1637.8454
3004.7276
3005.2807
3106.3569
3106.9092
3132.6541
3141.9556
3150.3554
3150.4419
3156.5690
3165.6301
3173.3753
3175.7986
3184.1981
3191.1492
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5969
-1.3913
0.1446
3.8593
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.3794
-112.7950
-117.3027
-21.6095
-1.2215
0.8290
Report data
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