GENERAL INFO

Title: 000096093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 2 N 1 O 1
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: -637.993241462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7863 2.4375 0.0077 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1988 -69.7265 -69.6986 -7.9155 -0.0301 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -637.993230524 Eh
Zero-point correction 0.135478 Eh
Thermal correction to Energy 0.145674 Eh
Thermal correction to Enthalpy 0.146618 Eh
Thermal correction to Gibbs Free Energy 0.099216 Eh
Sum of electronic and zero-point Energies -637.857752 Eh
Sum of electronic and thermal Energies -637.847557 Eh
Sum of electronic and thermal Enthalpies -637.846612 Eh
Sum of electronic and thermal Free Energies -637.894015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8635 2.3789 0.0088 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8962 -70.3498 -69.6980 -7.6752 -0.0325 -0.0029

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