GENERAL INFO

Title: 000019986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15169
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: -615.321334855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9992 2.4510 4.0313 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7081 -85.4540 -80.5429 -6.4940 -9.1500 -0.9877

JOB |

Energies

Energy Value Units
SCF Done: -615.321275302 Eh
Zero-point correction 0.230510 Eh
Thermal correction to Energy 0.243319 Eh
Thermal correction to Enthalpy 0.244263 Eh
Thermal correction to Gibbs Free Energy 0.190827 Eh
Sum of electronic and zero-point Energies -615.090766 Eh
Sum of electronic and thermal Energies -615.077956 Eh
Sum of electronic and thermal Enthalpies -615.077012 Eh
Sum of electronic and thermal Free Energies -615.130448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8470 -4.0281 2.5127 4.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8597 -81.7708 -85.2913 8.5924 -6.4005 1.2045

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