GENERAL INFO

Title: 000067680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 6 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: -980.546607496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5894 3.5768 -0.0010 3.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4454 -76.3159 -87.0557 -7.2250 -0.0129 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -980.546607488 Eh
Zero-point correction 0.108340 Eh
Thermal correction to Energy 0.119989 Eh
Thermal correction to Enthalpy 0.120934 Eh
Thermal correction to Gibbs Free Energy 0.070549 Eh
Sum of electronic and zero-point Energies -980.438268 Eh
Sum of electronic and thermal Energies -980.426618 Eh
Sum of electronic and thermal Enthalpies -980.425674 Eh
Sum of electronic and thermal Free Energies -980.476059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5778 3.5820 0.0001 3.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5215 -75.9220 -87.0557 -7.2027 -0.0045 -0.0002

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