GENERAL INFO

Title: 000219473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.222116823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0269 -4.1436 -1.4210 4.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4605 -90.8109 -78.5307 -14.2777 -4.5413 -4.2359

JOB |

Energies

Energy Value Units
SCF Done: -578.222067261 Eh
Zero-point correction 0.231403 Eh
Thermal correction to Energy 0.243966 Eh
Thermal correction to Enthalpy 0.244910 Eh
Thermal correction to Gibbs Free Energy 0.191645 Eh
Sum of electronic and zero-point Energies -577.990664 Eh
Sum of electronic and thermal Energies -577.978102 Eh
Sum of electronic and thermal Enthalpies -577.977157 Eh
Sum of electronic and thermal Free Energies -578.030422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9522 4.4077 0.2352 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6698 -92.9307 -77.2014 14.5820 0.3863 -0.1863

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