GENERAL INFO

Title: 000019462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15506
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: -308.234352056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 -1.0903 0.0810 1.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2093 -40.0211 -44.3934 2.6156 -0.2235 -0.3147

JOB |

Energies

Energy Value Units
SCF Done: -308.234349043 Eh
Zero-point correction 0.122860 Eh
Thermal correction to Energy 0.130112 Eh
Thermal correction to Enthalpy 0.131056 Eh
Thermal correction to Gibbs Free Energy 0.091560 Eh
Sum of electronic and zero-point Energies -308.111489 Eh
Sum of electronic and thermal Energies -308.104237 Eh
Sum of electronic and thermal Enthalpies -308.103293 Eh
Sum of electronic and thermal Free Energies -308.142789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3457 -1.0968 0.0006 1.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1492 -40.0809 -44.4159 2.5801 -0.0013 0.0022

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