GENERAL INFO

Title: 000012034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.411816962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5128 1.1087 -1.5176 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7258 -67.9235 -75.4249 3.2001 0.5989 -0.3619

JOB |

Energies

Energy Value Units
SCF Done: -613.411792414 Eh
Zero-point correction 0.212978 Eh
Thermal correction to Energy 0.227183 Eh
Thermal correction to Enthalpy 0.228127 Eh
Thermal correction to Gibbs Free Energy 0.169324 Eh
Sum of electronic and zero-point Energies -613.198815 Eh
Sum of electronic and thermal Energies -613.184610 Eh
Sum of electronic and thermal Enthalpies -613.183666 Eh
Sum of electronic and thermal Free Energies -613.242469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 1.1547 -1.4679 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4300 -67.8907 -75.7108 3.0239 0.4928 -0.3381

Report data Creative Commons License
This HTML file Creative Commons License