GENERAL INFO

Title: 000122752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -652.204748903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2175 0.7404 0.4787 1.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8375 -78.9596 -89.2579 3.3706 4.5065 0.0672

JOB |

Energies

Energy Value Units
SCF Done: -652.204774447 Eh
Zero-point correction 0.214067 Eh
Thermal correction to Energy 0.227018 Eh
Thermal correction to Enthalpy 0.227962 Eh
Thermal correction to Gibbs Free Energy 0.172635 Eh
Sum of electronic and zero-point Energies -651.990707 Eh
Sum of electronic and thermal Energies -651.977757 Eh
Sum of electronic and thermal Enthalpies -651.976813 Eh
Sum of electronic and thermal Free Energies -652.032140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1985 -0.8363 -0.3511 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3330 -79.4615 -89.0394 -4.1220 -3.7044 -1.8871

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