GENERAL INFO

Title: 000140084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73976
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: -499.955261771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 -0.9022 0.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6141 -59.5265 -61.3676 3.1303 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -499.955271566 Eh
Zero-point correction 0.193071 Eh
Thermal correction to Energy 0.202410 Eh
Thermal correction to Enthalpy 0.203354 Eh
Thermal correction to Gibbs Free Energy 0.158419 Eh
Sum of electronic and zero-point Energies -499.762200 Eh
Sum of electronic and thermal Energies -499.752862 Eh
Sum of electronic and thermal Enthalpies -499.751917 Eh
Sum of electronic and thermal Free Energies -499.796853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 0.9022 0.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5832 -59.5574 -61.3469 -3.2893 -0.0005 -0.0002

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