GENERAL INFO

Title: 000051381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32322
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: -499.931840566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8080 1.2522 1.1576 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5128 -56.4658 -69.7024 -0.4901 -1.3787 -6.5927

JOB |

Energies

Energy Value Units
SCF Done: -499.931839247 Eh
Zero-point correction 0.189036 Eh
Thermal correction to Energy 0.200587 Eh
Thermal correction to Enthalpy 0.201531 Eh
Thermal correction to Gibbs Free Energy 0.149804 Eh
Sum of electronic and zero-point Energies -499.742803 Eh
Sum of electronic and thermal Energies -499.731253 Eh
Sum of electronic and thermal Enthalpies -499.730308 Eh
Sum of electronic and thermal Free Energies -499.782035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0096 -0.7254 -1.2691 2.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9472 -55.2183 -70.4122 -0.1668 2.3921 -4.8179

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