GENERAL INFO
Title:
000126417
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/65476
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 23 N 1 O 7
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:
-1241.30977023
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0392
-0.3121
0.1955
4.0560
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.4674
-138.5785
-148.9875
1.5198
-17.7196
14.9976
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1241.30978861
Eh
Zero-point correction
0.387217
Eh
Thermal correction to Energy
0.410611
Eh
Thermal correction to Enthalpy
0.411556
Eh
Thermal correction to Gibbs Free Energy
0.334635
Eh
Sum of electronic and zero-point Energies
-1240.922571
Eh
Sum of electronic and thermal Energies
-1240.899177
Eh
Sum of electronic and thermal Enthalpies
-1240.898233
Eh
Sum of electronic and thermal Free Energies
-1240.975154
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.6722
39.4585
41.2844
45.8059
77.1282
95.3652
101.0005
113.1315
136.0305
139.6688
146.5961
165.8456
191.4355
197.8081
226.6382
233.4780
243.9839
265.6422
274.2422
274.7021
300.7580
308.0780
321.9607
349.2685
367.5042
403.0617
412.4345
419.5171
424.9842
451.8493
483.8627
494.2530
508.3760
515.7991
556.9499
581.7879
591.1068
624.7199
628.0354
644.5884
680.7872
719.5877
739.6426
746.1319
762.0376
767.7521
776.6152
815.6516
822.6701
831.1672
839.9891
859.0801
864.4720
911.4926
922.1969
940.0687
944.1247
955.3974
968.6392
974.8103
985.5488
988.3260
993.7827
1003.4332
1005.9762
1019.1305
1032.2146
1046.7868
1055.0849
1068.0925
1078.6991
1100.3129
1110.6639
1111.9344
1117.5829
1129.3179
1156.8864
1170.3060
1172.2173
1181.7545
1191.2358
1199.4097
1207.9620
1225.7552
1231.8939
1235.5216
1245.3259
1253.2867
1259.6980
1263.4824
1274.1119
1281.2480
1286.0555
1302.6734
1309.7989
1311.2891
1315.6848
1324.2048
1345.7451
1358.4186
1366.2518
1386.9926
1393.4976
1403.4902
1412.3439
1422.4018
1431.9259
1436.1483
1451.4308
1467.7835
1473.0368
1490.4659
1502.7553
1580.8500
1620.7056
2913.6449
2961.8528
2987.1565
2998.6662
3001.9167
3014.1567
3019.8155
3025.8290
3042.3727
3043.6192
3050.6804
3050.7505
3053.7771
3070.0878
3128.2676
3130.3476
3131.9468
3162.3644
3168.0535
3297.5336
3496.7938
3572.0361
3584.9523
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0358
0.3862
-0.1102
4.0558
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.2290
-138.4031
-149.8501
-1.3597
17.6338
14.6622
Report data
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