GENERAL INFO
Title:
000119065
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89284
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 23 N 1 O 10
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:
-1276.47783142
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.6863
5.2047
-1.3789
7.1380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.1514
-136.7077
-137.4826
-1.2520
15.7290
-10.3017
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1276.47781745
Eh
Zero-point correction
0.367654
Eh
Thermal correction to Energy
0.392823
Eh
Thermal correction to Enthalpy
0.393767
Eh
Thermal correction to Gibbs Free Energy
0.312868
Eh
Sum of electronic and zero-point Energies
-1276.110163
Eh
Sum of electronic and thermal Energies
-1276.084995
Eh
Sum of electronic and thermal Enthalpies
-1276.084050
Eh
Sum of electronic and thermal Free Energies
-1276.164950
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.8888
38.9349
41.3657
54.6968
61.5748
70.2304
78.0172
100.1422
111.1602
112.6878
121.2740
138.4581
157.7354
179.2449
192.2395
214.7790
229.1651
237.6007
248.2169
252.2617
272.0647
279.9631
290.8148
305.2098
315.5906
331.8408
351.5348
364.4820
379.6697
394.7747
401.0161
419.9492
437.7648
456.2004
470.4643
493.8354
523.2924
540.8110
544.5416
580.2933
589.4876
602.2151
622.6663
661.8984
665.4809
734.3911
764.6378
790.2401
799.6372
821.0238
823.3210
857.7848
868.6935
887.4469
928.3453
942.0148
958.1523
962.5501
971.2902
979.0783
981.8935
1004.9431
1019.0198
1028.4635
1035.3507
1045.9297
1059.6409
1072.5108
1085.0520
1088.5260
1092.2456
1099.4563
1111.4330
1150.7245
1163.3419
1179.9521
1182.2512
1197.1890
1210.7413
1213.5670
1233.0265
1239.6084
1246.5267
1264.7770
1288.0885
1290.4717
1293.7493
1304.6625
1308.2422
1320.9794
1333.2550
1337.2563
1339.8807
1348.5726
1355.3879
1356.0133
1362.6030
1373.9011
1379.6042
1380.8769
1386.8457
1392.1985
1404.1438
1415.3339
1443.5237
1456.0988
1469.9288
1612.1230
1654.9024
2887.5779
2930.9669
2933.4084
2937.4878
2955.0645
2971.4236
2975.1984
2977.6952
2979.6084
2993.2942
3008.7173
3039.8152
3049.0312
3053.4260
3125.5810
3196.8223
3442.5390
3472.9504
3496.4566
3516.4082
3551.6444
3599.2752
3617.1844
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5465
3.1700
5.3214
7.1375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.3010
-128.8326
-141.0234
-12.8120
3.2748
10.2510
Report data
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