GENERAL INFO

Title: 000220399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O
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: -575.848018464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4455 -0.3137 0.0000 5.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2296 -67.9305 -83.9483 -3.0412 -0.0011 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -575.848017800 Eh
Zero-point correction 0.188351 Eh
Thermal correction to Energy 0.198922 Eh
Thermal correction to Enthalpy 0.199866 Eh
Thermal correction to Gibbs Free Energy 0.151967 Eh
Sum of electronic and zero-point Energies -575.659666 Eh
Sum of electronic and thermal Energies -575.649096 Eh
Sum of electronic and thermal Enthalpies -575.648152 Eh
Sum of electronic and thermal Free Energies -575.696051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4530 -0.1313 0.0000 5.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0212 -68.1649 -83.9485 3.7597 -0.0011 0.0009

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