GENERAL INFO

Title: 000164586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 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: -433.848290714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1628 0.0003 1.1801 3.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3076 -44.2590 -49.1828 0.0006 0.3976 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -433.848298715 Eh
Zero-point correction 0.151055 Eh
Thermal correction to Energy 0.158513 Eh
Thermal correction to Enthalpy 0.159457 Eh
Thermal correction to Gibbs Free Energy 0.119578 Eh
Sum of electronic and zero-point Energies -433.697244 Eh
Sum of electronic and thermal Energies -433.689786 Eh
Sum of electronic and thermal Enthalpies -433.688841 Eh
Sum of electronic and thermal Free Energies -433.728721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1525 0.0000 -1.2073 3.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2410 -44.2590 -49.1815 0.0000 0.4106 0.0000

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