GENERAL INFO

Title: 000219674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.834844188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3352 -1.7946 -0.8854 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9562 -66.7648 -65.1421 -5.0267 0.7418 -2.1133

JOB |

Energies

Energy Value Units
SCF Done: -462.834846752 Eh
Zero-point correction 0.189960 Eh
Thermal correction to Energy 0.200989 Eh
Thermal correction to Enthalpy 0.201933 Eh
Thermal correction to Gibbs Free Energy 0.152545 Eh
Sum of electronic and zero-point Energies -462.644887 Eh
Sum of electronic and thermal Energies -462.633858 Eh
Sum of electronic and thermal Enthalpies -462.632913 Eh
Sum of electronic and thermal Free Energies -462.682302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4740 -1.7732 -0.8648 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2434 -67.4842 -65.1891 -3.9294 0.9773 -1.9323

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