GENERAL INFO

Title: 000006985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.875728691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0259 1.9063 0.1906 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6742 -59.8854 -67.9585 6.3525 -0.0422 -0.3820

JOB |

Energies

Energy Value Units
SCF Done: -462.875733368 Eh
Zero-point correction 0.189622 Eh
Thermal correction to Energy 0.200973 Eh
Thermal correction to Enthalpy 0.201917 Eh
Thermal correction to Gibbs Free Energy 0.151504 Eh
Sum of electronic and zero-point Energies -462.686111 Eh
Sum of electronic and thermal Energies -462.674761 Eh
Sum of electronic and thermal Enthalpies -462.673817 Eh
Sum of electronic and thermal Free Energies -462.724229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9903 -1.9704 0.0345 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2053 -60.0506 -67.9500 6.3543 0.3681 -0.0669

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