GENERAL INFO

Title: 000008189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 4
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: -615.687717090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0282 0.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2255 -75.6064 -73.4961 12.8993 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -615.687717096 Eh
Zero-point correction 0.256664 Eh
Thermal correction to Energy 0.273034 Eh
Thermal correction to Enthalpy 0.273978 Eh
Thermal correction to Gibbs Free Energy 0.209577 Eh
Sum of electronic and zero-point Energies -615.431053 Eh
Sum of electronic and thermal Energies -615.414683 Eh
Sum of electronic and thermal Enthalpies -615.413739 Eh
Sum of electronic and thermal Free Energies -615.478140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0282 0.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0251 -75.8067 -73.4963 -12.7542 0.0005 -0.0001

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