GENERAL INFO

Title: 000012998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10365
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: -538.133010340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8035 0.0004 1.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9235 -63.2703 -70.0676 -0.0001 0.0157 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -538.133010585 Eh
Zero-point correction 0.206195 Eh
Thermal correction to Energy 0.220440 Eh
Thermal correction to Enthalpy 0.221384 Eh
Thermal correction to Gibbs Free Energy 0.161644 Eh
Sum of electronic and zero-point Energies -537.926816 Eh
Sum of electronic and thermal Energies -537.912571 Eh
Sum of electronic and thermal Enthalpies -537.911627 Eh
Sum of electronic and thermal Free Energies -537.971367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8035 0.0001 1.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9236 -63.3613 -70.0674 0.0000 -0.0072 0.0003

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