GENERAL INFO

Title: 000078989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 4 O 1
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: -512.114271240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2944 -0.0767 0.0001 0.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0325 -32.0060 -31.9529 -0.2521 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -512.114269345 Eh
Zero-point correction 0.017068 Eh
Thermal correction to Energy 0.022704 Eh
Thermal correction to Enthalpy 0.023649 Eh
Thermal correction to Gibbs Free Energy -0.012619 Eh
Sum of electronic and zero-point Energies -512.097201 Eh
Sum of electronic and thermal Energies -512.091565 Eh
Sum of electronic and thermal Enthalpies -512.090621 Eh
Sum of electronic and thermal Free Energies -512.126888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2951 0.0740 0.0001 0.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0231 -32.0084 -31.9529 -0.2576 -0.0001 -0.0001

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