GENERAL INFO

Title: 000195744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -896.460174309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2774 2.0916 -3.4343 4.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3438 -102.1463 -89.5665 13.6114 -2.0955 5.6202

JOB |

Energies

Energy Value Units
SCF Done: -896.460006665 Eh
Zero-point correction 0.288276 Eh
Thermal correction to Energy 0.306460 Eh
Thermal correction to Enthalpy 0.307404 Eh
Thermal correction to Gibbs Free Energy 0.242107 Eh
Sum of electronic and zero-point Energies -896.171731 Eh
Sum of electronic and thermal Energies -896.153547 Eh
Sum of electronic and thermal Enthalpies -896.152603 Eh
Sum of electronic and thermal Free Energies -896.217900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9002 -0.7231 -4.0584 4.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0957 -90.6168 -97.2967 9.3423 -10.7079 5.6784

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