GENERAL INFO

Title: 000010722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6422
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: -384.357435674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3487 -2.0635 0.0003 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1155 -46.2361 -55.5850 -6.0511 0.0028 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -384.357436084 Eh
Zero-point correction 0.134989 Eh
Thermal correction to Energy 0.143008 Eh
Thermal correction to Enthalpy 0.143952 Eh
Thermal correction to Gibbs Free Energy 0.102424 Eh
Sum of electronic and zero-point Energies -384.222447 Eh
Sum of electronic and thermal Energies -384.214428 Eh
Sum of electronic and thermal Enthalpies -384.213484 Eh
Sum of electronic and thermal Free Energies -384.255012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3326 2.0894 -0.0003 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7692 -46.5445 -55.5849 6.2339 -0.0024 0.0012

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