GENERAL INFO

Title: 000142962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 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: -735.908318188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2153 4.5156 -0.0713 4.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1925 -70.9611 -75.4947 -11.6047 0.3405 0.5361

JOB |

Energies

Energy Value Units
SCF Done: -735.908325569 Eh
Zero-point correction 0.103740 Eh
Thermal correction to Energy 0.114843 Eh
Thermal correction to Enthalpy 0.115787 Eh
Thermal correction to Gibbs Free Energy 0.064825 Eh
Sum of electronic and zero-point Energies -735.804586 Eh
Sum of electronic and thermal Energies -735.793482 Eh
Sum of electronic and thermal Enthalpies -735.792538 Eh
Sum of electronic and thermal Free Energies -735.843500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6122 4.4796 -0.0007 4.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7599 -72.8683 -75.4741 -13.7477 -0.1075 0.2632

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