GENERAL INFO

Title: 000136414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.804696606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1978 1.0246 -0.1301 1.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9217 -55.0714 -63.7737 3.5020 -0.7345 -0.9606

JOB |

Energies

Energy Value Units
SCF Done: -424.804719776 Eh
Zero-point correction 0.185215 Eh
Thermal correction to Energy 0.195394 Eh
Thermal correction to Enthalpy 0.196338 Eh
Thermal correction to Gibbs Free Energy 0.149666 Eh
Sum of electronic and zero-point Energies -424.619504 Eh
Sum of electronic and thermal Energies -424.609326 Eh
Sum of electronic and thermal Enthalpies -424.608382 Eh
Sum of electronic and thermal Free Energies -424.655054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2737 -0.9383 -0.0103 1.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7413 -55.3416 -63.8922 3.3306 -0.0013 -0.0062

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