GENERAL INFO

Title: 000198389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3
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: -538.203463554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7368 0.0002 -0.5310 4.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8330 -69.0814 -68.9070 0.0002 -0.5107 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.203457717 Eh
Zero-point correction 0.212293 Eh
Thermal correction to Energy 0.222229 Eh
Thermal correction to Enthalpy 0.223173 Eh
Thermal correction to Gibbs Free Energy 0.177030 Eh
Sum of electronic and zero-point Energies -537.991164 Eh
Sum of electronic and thermal Energies -537.981229 Eh
Sum of electronic and thermal Enthalpies -537.980285 Eh
Sum of electronic and thermal Free Energies -538.026428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7328 0.0000 -0.5654 4.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3212 -69.0814 -68.8921 0.0000 0.5068 0.0000

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