GENERAL INFO

Title: 000017691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11546
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: -308.245355034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5795 1.7728 0.0002 4.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6978 -39.4270 -41.5245 -4.1551 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.245353083 Eh
Zero-point correction 0.123109 Eh
Thermal correction to Energy 0.130031 Eh
Thermal correction to Enthalpy 0.130975 Eh
Thermal correction to Gibbs Free Energy 0.092103 Eh
Sum of electronic and zero-point Energies -308.122244 Eh
Sum of electronic and thermal Energies -308.115322 Eh
Sum of electronic and thermal Enthalpies -308.114378 Eh
Sum of electronic and thermal Free Energies -308.153250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5414 1.8686 0.0002 4.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0080 -39.7188 -41.5247 -4.5842 -0.0001 0.0000

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