GENERAL INFO

Title: 000144023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -659.781616008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 -0.1043 0.0005 0.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4472 -52.0230 -64.3562 0.1700 -0.0175 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -659.781616917 Eh
Zero-point correction 0.093752 Eh
Thermal correction to Energy 0.101960 Eh
Thermal correction to Enthalpy 0.102904 Eh
Thermal correction to Gibbs Free Energy 0.060157 Eh
Sum of electronic and zero-point Energies -659.687865 Eh
Sum of electronic and thermal Energies -659.679657 Eh
Sum of electronic and thermal Enthalpies -659.678713 Eh
Sum of electronic and thermal Free Energies -659.721460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0973 0.1040 0.0005 0.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4262 -52.0216 -64.3562 0.0546 0.0007 0.0006

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