GENERAL INFO

Title: 000034337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21306
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: -308.233205414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0948 -0.6484 0.0277 1.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8551 -39.2349 -44.3563 2.5768 -0.3274 -0.4518

JOB |

Energies

Energy Value Units
SCF Done: -308.233202844 Eh
Zero-point correction 0.122829 Eh
Thermal correction to Energy 0.130093 Eh
Thermal correction to Enthalpy 0.131037 Eh
Thermal correction to Gibbs Free Energy 0.091370 Eh
Sum of electronic and zero-point Energies -308.110374 Eh
Sum of electronic and thermal Energies -308.103110 Eh
Sum of electronic and thermal Enthalpies -308.102166 Eh
Sum of electronic and thermal Free Energies -308.141832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0650 -0.6969 -0.0005 1.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7871 -39.3862 -44.3978 -2.5487 -0.0024 -0.0018

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