GENERAL INFO

Title: 000012155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6604
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: -424.799328329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1551 1.2479 -0.0202 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9883 -56.8550 -64.1114 1.9108 0.2849 -0.1616

JOB |

Energies

Energy Value Units
SCF Done: -424.799339976 Eh
Zero-point correction 0.186111 Eh
Thermal correction to Energy 0.195963 Eh
Thermal correction to Enthalpy 0.196908 Eh
Thermal correction to Gibbs Free Energy 0.150474 Eh
Sum of electronic and zero-point Energies -424.613229 Eh
Sum of electronic and thermal Energies -424.603376 Eh
Sum of electronic and thermal Enthalpies -424.602432 Eh
Sum of electronic and thermal Free Energies -424.648866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1671 1.2369 0.0056 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3721 -56.9111 -64.1238 1.6163 -0.0161 -0.0097

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