GENERAL INFO

Title: 000012570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10832
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: -424.810598986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9634 -0.7921 -0.3984 1.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2316 -51.5725 -63.9716 3.7110 1.9126 2.2843

JOB |

Energies

Energy Value Units
SCF Done: -424.810597484 Eh
Zero-point correction 0.185569 Eh
Thermal correction to Energy 0.195588 Eh
Thermal correction to Enthalpy 0.196532 Eh
Thermal correction to Gibbs Free Energy 0.149925 Eh
Sum of electronic and zero-point Energies -424.625029 Eh
Sum of electronic and thermal Energies -424.615010 Eh
Sum of electronic and thermal Enthalpies -424.614065 Eh
Sum of electronic and thermal Free Energies -424.660672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 0.8424 0.3300 1.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1038 -51.1394 -64.2786 -3.8403 -1.5910 1.2644

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