GENERAL INFO

Title: 000136465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 7
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: -965.261991285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2373 0.1842 0.0038 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3235 -86.6626 -74.7853 0.7009 0.0043 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -965.261998782 Eh
Zero-point correction 0.068429 Eh
Thermal correction to Energy 0.080388 Eh
Thermal correction to Enthalpy 0.081333 Eh
Thermal correction to Gibbs Free Energy 0.029497 Eh
Sum of electronic and zero-point Energies -965.193570 Eh
Sum of electronic and thermal Energies -965.181610 Eh
Sum of electronic and thermal Enthalpies -965.180666 Eh
Sum of electronic and thermal Free Energies -965.232501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2425 0.0011 -0.0010 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9456 -86.5487 -74.7853 -1.2961 -0.0025 -0.0002

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