GENERAL INFO

Title: 000165849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -765.197963530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3276 2.0392 0.0033 3.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5460 -87.5682 -110.3658 2.3831 0.1575 -0.1846

JOB |

Energies

Energy Value Units
SCF Done: -765.197900339 Eh
Zero-point correction 0.210729 Eh
Thermal correction to Energy 0.223652 Eh
Thermal correction to Enthalpy 0.224597 Eh
Thermal correction to Gibbs Free Energy 0.172314 Eh
Sum of electronic and zero-point Energies -764.987171 Eh
Sum of electronic and thermal Energies -764.974248 Eh
Sum of electronic and thermal Enthalpies -764.973304 Eh
Sum of electronic and thermal Free Energies -765.025586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2583 2.1158 -0.0016 3.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7310 -87.4471 -110.3672 2.3447 0.0131 -0.0069

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