GENERAL INFO

Title: 000011476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7186
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: -385.553174635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0688 -1.0788 -0.5839 2.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9613 -49.0512 -53.6015 1.6218 0.6652 -1.4099

JOB |

Energies

Energy Value Units
SCF Done: -385.553165317 Eh
Zero-point correction 0.157270 Eh
Thermal correction to Energy 0.166307 Eh
Thermal correction to Enthalpy 0.167251 Eh
Thermal correction to Gibbs Free Energy 0.122360 Eh
Sum of electronic and zero-point Energies -385.395895 Eh
Sum of electronic and thermal Energies -385.386858 Eh
Sum of electronic and thermal Enthalpies -385.385914 Eh
Sum of electronic and thermal Free Energies -385.430805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1749 -0.7035 0.7487 2.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9670 -48.5524 -53.9400 -0.3579 0.8829 0.3145

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