GENERAL INFO

Title: 000080319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.929833117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8984 -3.1346 -0.1347 3.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7682 -61.6233 -69.5024 -11.9683 -0.5026 0.1454

JOB |

Energies

Energy Value Units
SCF Done: -499.929842234 Eh
Zero-point correction 0.190205 Eh
Thermal correction to Energy 0.201255 Eh
Thermal correction to Enthalpy 0.202199 Eh
Thermal correction to Gibbs Free Energy 0.152331 Eh
Sum of electronic and zero-point Energies -499.739637 Eh
Sum of electronic and thermal Energies -499.728587 Eh
Sum of electronic and thermal Enthalpies -499.727643 Eh
Sum of electronic and thermal Free Energies -499.777511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9209 3.1310 0.0030 3.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0118 -61.8913 -69.5006 11.2159 0.0478 0.0000

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