GENERAL INFO

Title: 000062453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44301
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: -384.340410136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5105 1.6569 -0.0830 1.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1952 -45.7878 -58.7424 -6.4610 0.3415 -0.6000

JOB |

Energies

Energy Value Units
SCF Done: -384.340406348 Eh
Zero-point correction 0.134606 Eh
Thermal correction to Energy 0.142620 Eh
Thermal correction to Enthalpy 0.143564 Eh
Thermal correction to Gibbs Free Energy 0.102049 Eh
Sum of electronic and zero-point Energies -384.205801 Eh
Sum of electronic and thermal Energies -384.197786 Eh
Sum of electronic and thermal Enthalpies -384.196842 Eh
Sum of electronic and thermal Free Energies -384.238357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 1.6505 0.0029 1.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0132 -45.9677 -58.7702 6.4478 0.0021 -0.0018

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