GENERAL INFO

Title: 000242733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F4NO2
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: -989.980888541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6622 -3.0809 0.0030 4.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8183 -100.5738 -98.5400 14.0204 -0.0079 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -989.980897532 Eh
Zero-point correction 0.179658 Eh
Thermal correction to Energy 0.196057 Eh
Thermal correction to Enthalpy 0.197001 Eh
Thermal correction to Gibbs Free Energy 0.132249 Eh
Sum of electronic and zero-point Energies -989.801240 Eh
Sum of electronic and thermal Energies -989.784840 Eh
Sum of electronic and thermal Enthalpies -989.783896 Eh
Sum of electronic and thermal Free Energies -989.848649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7152 3.0168 -0.0001 4.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6148 -99.6269 -98.5402 -14.1646 0.0011 0.0001

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