GENERAL INFO
Title:
000124337
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90878
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 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:
-1107.14244269
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8582
-1.2157
-2.2004
3.8065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.7044
-144.2870
-132.7172
12.9741
4.7313
7.9779
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1107.14246964
Eh
Zero-point correction
0.283717
Eh
Thermal correction to Energy
0.303003
Eh
Thermal correction to Enthalpy
0.303947
Eh
Thermal correction to Gibbs Free Energy
0.236970
Eh
Sum of electronic and zero-point Energies
-1106.858752
Eh
Sum of electronic and thermal Energies
-1106.839466
Eh
Sum of electronic and thermal Enthalpies
-1106.838522
Eh
Sum of electronic and thermal Free Energies
-1106.905500
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.7515
52.9631
75.6883
76.9767
122.9986
129.7736
136.8519
155.3736
193.9339
217.3915
236.0215
239.5591
250.3891
264.0103
271.8385
304.6987
310.7790
324.3901
332.7310
343.3898
385.0456
395.3297
410.1901
441.3105
467.6209
479.9594
526.7703
531.8577
546.9869
585.2093
589.7276
610.4454
630.6115
632.7489
635.0035
680.4679
684.2457
709.7652
732.1846
745.0511
791.2605
802.2395
824.7396
830.7534
840.9377
888.2108
914.2428
922.4195
959.5099
964.4872
975.5762
986.6023
992.6543
1009.5813
1020.8638
1037.6130
1047.6733
1061.3911
1075.6533
1100.9009
1132.7611
1135.7886
1160.6740
1164.1130
1177.5670
1193.3192
1198.1433
1234.9157
1243.4425
1249.5441
1255.4024
1268.2044
1288.6136
1306.7988
1313.0669
1319.0824
1362.6827
1378.0029
1384.5505
1400.8941
1426.1221
1433.0202
1437.1071
1440.6580
1455.9583
1471.5174
1483.5601
1512.4681
1556.2530
1582.2443
1592.8608
1605.7112
1631.3015
1637.1138
2961.4993
2987.7058
3011.8751
3025.2837
3052.4217
3058.2164
3071.5197
3075.9994
3087.3497
3097.0999
3146.8242
3164.8657
3264.2714
3555.7537
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8705
-1.2655
2.1561
3.8066
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.6788
-144.0234
-133.3640
-13.1630
4.2927
-8.1746
Report data
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