GENERAL INFO

Title: 000278660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176782
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: -499.954892738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1346 2.8306 -0.3163 3.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9700 -59.5101 -65.3924 -0.5522 -0.3717 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -499.954875188 Eh
Zero-point correction 0.188007 Eh
Thermal correction to Energy 0.199931 Eh
Thermal correction to Enthalpy 0.200875 Eh
Thermal correction to Gibbs Free Energy 0.150144 Eh
Sum of electronic and zero-point Energies -499.766868 Eh
Sum of electronic and thermal Energies -499.754945 Eh
Sum of electronic and thermal Enthalpies -499.754000 Eh
Sum of electronic and thermal Free Energies -499.804731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4894 -2.4917 0.5117 3.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5800 -59.8883 -65.3335 2.1998 0.0907 -0.5169

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