GENERAL INFO

Title: 000014266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1
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: -308.244155872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9731 -3.2712 0.0018 3.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4259 -46.2988 -41.4892 3.7947 -0.0021 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -308.244170610 Eh
Zero-point correction 0.123070 Eh
Thermal correction to Energy 0.130091 Eh
Thermal correction to Enthalpy 0.131035 Eh
Thermal correction to Gibbs Free Energy 0.091795 Eh
Sum of electronic and zero-point Energies -308.121101 Eh
Sum of electronic and thermal Energies -308.114080 Eh
Sum of electronic and thermal Enthalpies -308.113135 Eh
Sum of electronic and thermal Free Energies -308.152376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8745 -3.3286 0.0028 3.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1497 -46.5952 -41.4896 3.5246 -0.0026 0.0076

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