GENERAL INFO

Title: 000296786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189467
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: -578.183642682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9198 -0.8935 0.1951 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6637 -84.5788 -78.0314 -0.3106 1.6144 -3.6800

JOB |

Energies

Energy Value Units
SCF Done: -578.183642703 Eh
Zero-point correction 0.232711 Eh
Thermal correction to Energy 0.243907 Eh
Thermal correction to Enthalpy 0.244851 Eh
Thermal correction to Gibbs Free Energy 0.195760 Eh
Sum of electronic and zero-point Energies -577.950932 Eh
Sum of electronic and thermal Energies -577.939736 Eh
Sum of electronic and thermal Enthalpies -577.938792 Eh
Sum of electronic and thermal Free Energies -577.987882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9092 0.9243 0.0414 1.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5527 -83.1153 -79.4494 -0.7062 -1.4769 4.5696

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