GENERAL INFO

Title: 000024521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.321383164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0628 1.6958 -0.0022 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6341 -81.4561 -86.8649 3.7407 -0.6150 0.1828

JOB |

Energies

Energy Value Units
SCF Done: -615.321351303 Eh
Zero-point correction 0.228045 Eh
Thermal correction to Energy 0.242112 Eh
Thermal correction to Enthalpy 0.243056 Eh
Thermal correction to Gibbs Free Energy 0.185709 Eh
Sum of electronic and zero-point Energies -615.093306 Eh
Sum of electronic and thermal Energies -615.079239 Eh
Sum of electronic and thermal Enthalpies -615.078295 Eh
Sum of electronic and thermal Free Energies -615.135642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0384 1.6773 0.3374 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1458 -81.8081 -86.8779 -3.2462 -0.1177 0.4273

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