GENERAL INFO

Title: 000007725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -384.360551388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3224 1.4677 0.0521 4.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3520 -46.5061 -55.5786 -5.6748 0.2525 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -384.360554090 Eh
Zero-point correction 0.134509 Eh
Thermal correction to Energy 0.142850 Eh
Thermal correction to Enthalpy 0.143795 Eh
Thermal correction to Gibbs Free Energy 0.100058 Eh
Sum of electronic and zero-point Energies -384.226045 Eh
Sum of electronic and thermal Energies -384.217704 Eh
Sum of electronic and thermal Enthalpies -384.216760 Eh
Sum of electronic and thermal Free Energies -384.260496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3032 1.5223 0.0664 4.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5289 -46.6331 -55.5770 -5.8662 0.2359 0.0089

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