GENERAL INFO

Title: 000067681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 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: -683.044862304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3843 -0.8029 -0.0942 4.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9334 -59.3497 -72.1171 10.3705 -2.7219 -2.2790

JOB |

Energies

Energy Value Units
SCF Done: -683.044831015 Eh
Zero-point correction 0.133189 Eh
Thermal correction to Energy 0.144346 Eh
Thermal correction to Enthalpy 0.145290 Eh
Thermal correction to Gibbs Free Energy 0.093891 Eh
Sum of electronic and zero-point Energies -682.911642 Eh
Sum of electronic and thermal Energies -682.900485 Eh
Sum of electronic and thermal Enthalpies -682.899541 Eh
Sum of electronic and thermal Free Energies -682.950940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3840 -0.8050 -0.1001 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8852 -58.8168 -72.4291 10.5901 -0.3113 0.0568

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