GENERAL INFO

Title: 000162730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 2 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: -888.576852746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3665 -1.1649 0.5729 1.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9666 -98.7871 -102.9525 4.6149 6.9218 1.1943

JOB |

Energies

Energy Value Units
SCF Done: -888.576819670 Eh
Zero-point correction 0.202826 Eh
Thermal correction to Energy 0.218258 Eh
Thermal correction to Enthalpy 0.219202 Eh
Thermal correction to Gibbs Free Energy 0.156813 Eh
Sum of electronic and zero-point Energies -888.373994 Eh
Sum of electronic and thermal Energies -888.358562 Eh
Sum of electronic and thermal Enthalpies -888.357618 Eh
Sum of electronic and thermal Free Energies -888.420007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3772 -0.2065 1.2705 1.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0396 -99.2540 -101.6630 8.0712 0.7355 -2.1927

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