GENERAL INFO

Title: 000141325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73443
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: -308.139313127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3349 1.5879 -0.0009 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7293 -39.9902 -44.5215 -2.8518 -0.0015 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -308.139312811 Eh
Zero-point correction 0.118967 Eh
Thermal correction to Energy 0.127673 Eh
Thermal correction to Enthalpy 0.128617 Eh
Thermal correction to Gibbs Free Energy 0.085071 Eh
Sum of electronic and zero-point Energies -308.020346 Eh
Sum of electronic and thermal Energies -308.011640 Eh
Sum of electronic and thermal Enthalpies -308.010695 Eh
Sum of electronic and thermal Free Energies -308.054242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3467 1.5704 -0.0016 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6115 -39.9514 -44.5215 -2.5410 -0.0030 -0.0106

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