GENERAL INFO

Title: 000067996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -681.849477798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6532 2.0932 -0.0015 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5230 -59.6597 -70.3466 -6.9130 0.0184 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -681.849476528 Eh
Zero-point correction 0.110604 Eh
Thermal correction to Energy 0.120027 Eh
Thermal correction to Enthalpy 0.120971 Eh
Thermal correction to Gibbs Free Energy 0.075299 Eh
Sum of electronic and zero-point Energies -681.738873 Eh
Sum of electronic and thermal Energies -681.729449 Eh
Sum of electronic and thermal Enthalpies -681.728505 Eh
Sum of electronic and thermal Free Energies -681.774178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6625 2.0903 -0.0002 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2855 -59.6789 -70.3466 7.3250 0.0007 0.0000

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