GENERAL INFO

Title: 000231326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.931660582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6097 -3.1061 0.8364 3.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2968 -70.7964 -66.8650 -0.3487 2.7532 1.5268

JOB |

Energies

Energy Value Units
SCF Done: -499.931667948 Eh
Zero-point correction 0.188502 Eh
Thermal correction to Energy 0.199812 Eh
Thermal correction to Enthalpy 0.200756 Eh
Thermal correction to Gibbs Free Energy 0.150438 Eh
Sum of electronic and zero-point Energies -499.743166 Eh
Sum of electronic and thermal Energies -499.731856 Eh
Sum of electronic and thermal Enthalpies -499.730912 Eh
Sum of electronic and thermal Free Energies -499.781230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6082 -3.1620 0.5949 3.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6543 -71.0730 -66.7730 -1.0860 2.6147 1.2354

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