GENERAL INFO

Title: 000144085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 4
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: -589.136712170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5881 -0.0004 0.0000 3.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0026 -48.6635 -48.6630 -0.0009 -0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -589.136709446 Eh
Zero-point correction 0.033731 Eh
Thermal correction to Energy 0.042386 Eh
Thermal correction to Enthalpy 0.043330 Eh
Thermal correction to Gibbs Free Energy -0.000998 Eh
Sum of electronic and zero-point Energies -589.102978 Eh
Sum of electronic and thermal Energies -589.094323 Eh
Sum of electronic and thermal Enthalpies -589.093379 Eh
Sum of electronic and thermal Free Energies -589.137708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5881 -0.0004 -0.0002 3.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9523 -48.6636 -48.6629 0.0010 -0.0004 0.0001

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