GENERAL INFO

Title: 000012059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6693
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: -424.810529934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7385 -1.0327 -0.0001 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2865 -60.8034 -64.6588 0.3043 -0.0016 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -424.810530106 Eh
Zero-point correction 0.185110 Eh
Thermal correction to Energy 0.195174 Eh
Thermal correction to Enthalpy 0.196118 Eh
Thermal correction to Gibbs Free Energy 0.149775 Eh
Sum of electronic and zero-point Energies -424.625421 Eh
Sum of electronic and thermal Energies -424.615356 Eh
Sum of electronic and thermal Enthalpies -424.614412 Eh
Sum of electronic and thermal Free Energies -424.660755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7370 1.0338 0.0001 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1597 -60.6966 -64.6588 0.4515 0.0005 -0.0003

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