GENERAL INFO

Title: 000150938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -385.492366207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5129 -1.5116 0.8802 2.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6107 -50.6374 -56.8204 4.7008 -2.8982 1.2403

JOB |

Energies

Energy Value Units
SCF Done: -385.492397673 Eh
Zero-point correction 0.156996 Eh
Thermal correction to Energy 0.165521 Eh
Thermal correction to Enthalpy 0.166465 Eh
Thermal correction to Gibbs Free Energy 0.123868 Eh
Sum of electronic and zero-point Energies -385.335401 Eh
Sum of electronic and thermal Energies -385.326877 Eh
Sum of electronic and thermal Enthalpies -385.325933 Eh
Sum of electronic and thermal Free Energies -385.368530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6446 -1.3617 0.8883 2.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1440 -51.3159 -57.0778 4.0274 -2.4989 1.5474

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