GENERAL INFO

Title: 000258568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O
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: -615.092109014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1782 3.3735 -0.0010 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1586 -93.3628 -84.0357 11.4677 -0.0070 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -615.092109026 Eh
Zero-point correction 0.214182 Eh
Thermal correction to Energy 0.226216 Eh
Thermal correction to Enthalpy 0.227160 Eh
Thermal correction to Gibbs Free Energy 0.175171 Eh
Sum of electronic and zero-point Energies -614.877927 Eh
Sum of electronic and thermal Energies -614.865893 Eh
Sum of electronic and thermal Enthalpies -614.864949 Eh
Sum of electronic and thermal Free Energies -614.916938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1780 3.3735 -0.0024 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1274 -93.2379 -84.0357 11.1810 -0.0101 0.0181

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