GENERAL INFO

Title: 000036948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 6 O 2
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: -1250.74254897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5027 -1.9934 -0.2308 7.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4938 -118.2297 -123.1985 0.5009 -2.0236 -0.0539

JOB |

Energies

Energy Value Units
SCF Done: -1250.74255673 Eh
Zero-point correction 0.232570 Eh
Thermal correction to Energy 0.251332 Eh
Thermal correction to Enthalpy 0.252276 Eh
Thermal correction to Gibbs Free Energy 0.185846 Eh
Sum of electronic and zero-point Energies -1250.509987 Eh
Sum of electronic and thermal Energies -1250.491225 Eh
Sum of electronic and thermal Enthalpies -1250.490280 Eh
Sum of electronic and thermal Free Energies -1250.556711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4978 2.0175 -0.1513 7.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3016 -118.3453 -123.1657 0.1391 2.0082 -0.6954

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