GENERAL INFO

Title: 000138055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 3 N 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: -584.676068558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0167 0.0953 -0.0020 1.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1659 -47.7205 -59.0101 -0.0791 0.0120 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -584.676069690 Eh
Zero-point correction 0.089993 Eh
Thermal correction to Energy 0.097269 Eh
Thermal correction to Enthalpy 0.098213 Eh
Thermal correction to Gibbs Free Energy 0.057699 Eh
Sum of electronic and zero-point Energies -584.586077 Eh
Sum of electronic and thermal Energies -584.578801 Eh
Sum of electronic and thermal Enthalpies -584.577857 Eh
Sum of electronic and thermal Free Energies -584.618370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0171 0.0904 -0.0009 1.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8561 -47.7198 -59.0101 0.0343 0.0010 0.0000

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