GENERAL INFO

Title: 000077492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 F 8
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: -1255.87832107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2448 -118.7366 -118.7175 0.0016 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1255.87832145 Eh
Zero-point correction 0.111291 Eh
Thermal correction to Energy 0.127243 Eh
Thermal correction to Enthalpy 0.128187 Eh
Thermal correction to Gibbs Free Energy 0.067881 Eh
Sum of electronic and zero-point Energies -1255.767030 Eh
Sum of electronic and thermal Energies -1255.751078 Eh
Sum of electronic and thermal Enthalpies -1255.750134 Eh
Sum of electronic and thermal Free Energies -1255.810440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2448 -118.7366 -118.7175 0.0003 0.0001 0.0000

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