GENERAL INFO

Title: 000219665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O2
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: -689.064413230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4013 -3.6444 -0.0009 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3079 -94.2881 -96.3764 2.4199 0.0003 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -689.064419186 Eh
Zero-point correction 0.198121 Eh
Thermal correction to Energy 0.210370 Eh
Thermal correction to Enthalpy 0.211314 Eh
Thermal correction to Gibbs Free Energy 0.159793 Eh
Sum of electronic and zero-point Energies -688.866298 Eh
Sum of electronic and thermal Energies -688.854049 Eh
Sum of electronic and thermal Enthalpies -688.853105 Eh
Sum of electronic and thermal Free Energies -688.904627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4989 -3.6321 0.0009 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4864 -94.3766 -96.3767 -3.1896 0.0005 0.0020

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