GENERAL INFO

Title: 000136474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 4 O 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: -701.452838507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.2777 -0.0001 0.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9505 -59.4518 -53.8558 -0.0013 -0.0023 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -701.452838510 Eh
Zero-point correction 0.036888 Eh
Thermal correction to Energy 0.045944 Eh
Thermal correction to Enthalpy 0.046888 Eh
Thermal correction to Gibbs Free Energy 0.001708 Eh
Sum of electronic and zero-point Energies -701.415951 Eh
Sum of electronic and thermal Energies -701.406895 Eh
Sum of electronic and thermal Enthalpies -701.405951 Eh
Sum of electronic and thermal Free Energies -701.451131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2777 -0.0001 0.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9505 -59.4054 -53.8558 0.0000 -0.0009 0.0000

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