GENERAL INFO

Title: 000277448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173644
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: -462.851910245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2875 1.9673 0.5069 5.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1079 -61.6305 -65.9125 6.2727 0.6668 0.6944

JOB |

Energies

Energy Value Units
SCF Done: -462.851906635 Eh
Zero-point correction 0.193564 Eh
Thermal correction to Energy 0.202777 Eh
Thermal correction to Enthalpy 0.203721 Eh
Thermal correction to Gibbs Free Energy 0.159299 Eh
Sum of electronic and zero-point Energies -462.658343 Eh
Sum of electronic and thermal Energies -462.649130 Eh
Sum of electronic and thermal Enthalpies -462.648185 Eh
Sum of electronic and thermal Free Energies -462.692607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2987 1.9266 0.5444 5.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3607 -61.7758 -65.9251 6.5260 0.7359 0.6082

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