GENERAL INFO

Title: 000136490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69569
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: -308.168480252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 3.1690 0.0129 3.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5531 -46.8098 -41.7744 4.9330 0.0321 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -308.168479686 Eh
Zero-point correction 0.119666 Eh
Thermal correction to Energy 0.128055 Eh
Thermal correction to Enthalpy 0.129000 Eh
Thermal correction to Gibbs Free Energy 0.086404 Eh
Sum of electronic and zero-point Energies -308.048814 Eh
Sum of electronic and thermal Energies -308.040424 Eh
Sum of electronic and thermal Enthalpies -308.039480 Eh
Sum of electronic and thermal Free Energies -308.082075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1289 -3.1678 0.0050 3.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7107 -46.7862 -41.7745 5.7069 -0.0083 -0.0045

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