GENERAL INFO

Title: 000008200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -690.834667326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.2330 0.0001 2.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7174 -80.5631 -78.8293 -0.0001 -0.3326 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -690.834667325 Eh
Zero-point correction 0.261015 Eh
Thermal correction to Energy 0.278625 Eh
Thermal correction to Enthalpy 0.279569 Eh
Thermal correction to Gibbs Free Energy 0.211767 Eh
Sum of electronic and zero-point Energies -690.573652 Eh
Sum of electronic and thermal Energies -690.556042 Eh
Sum of electronic and thermal Enthalpies -690.555098 Eh
Sum of electronic and thermal Free Energies -690.622900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.2329 -0.0001 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7172 -80.5894 -78.8296 0.0000 0.3257 0.0002

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