GENERAL INFO
Title:
000108925
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85666
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 18 N 2 O 2
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:
-574.788482194
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3399
0.4539
3.3173
3.6064
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.8819
-68.0433
-75.0724
0.1038
2.4450
-4.9245
JOB
|
Energies
Energy
Value
Units
SCF Done:
-574.788481051
Eh
Zero-point correction
0.263650
Eh
Thermal correction to Energy
0.276671
Eh
Thermal correction to Enthalpy
0.277615
Eh
Thermal correction to Gibbs Free Energy
0.224060
Eh
Sum of electronic and zero-point Energies
-574.524831
Eh
Sum of electronic and thermal Energies
-574.511810
Eh
Sum of electronic and thermal Enthalpies
-574.510866
Eh
Sum of electronic and thermal Free Energies
-574.564421
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6259
73.7794
110.8421
153.6366
166.6761
184.5200
201.3398
218.9506
241.5816
261.6603
277.2565
326.0750
341.2270
367.6742
423.7127
468.8063
517.8908
541.0075
568.6295
728.5007
759.5175
762.4578
809.1229
839.8151
883.5230
884.0585
900.9004
924.0139
989.0635
996.3424
1016.5303
1025.4719
1054.2828
1074.3394
1084.6846
1085.9317
1118.8109
1131.0410
1160.1372
1186.4679
1194.4618
1209.8480
1226.6717
1232.5411
1241.3051
1263.9266
1281.0062
1300.7294
1337.2888
1342.8067
1352.5456
1360.5778
1362.6105
1367.9221
1373.4263
1379.1634
1437.8674
1443.6791
1445.4186
1451.0707
1463.7747
1464.8150
1467.4934
1470.8687
1478.6213
1486.3306
2807.1980
2864.5598
2873.6500
2914.3830
2921.8321
2940.8282
2951.1861
2964.2125
2966.2363
2988.0181
2996.2954
3013.0339
3031.6119
3046.5091
3076.7963
3083.0117
3407.6740
3564.4279
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7684
-1.1302
3.3373
3.6064
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.3970
-72.5197
-75.3717
-1.1401
5.4497
1.1962
Report data
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