GENERAL INFO

Title: 000140054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -587.142764314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1966 0.0002 0.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3957 -37.4608 -37.4376 0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -587.142764308 Eh
Zero-point correction 0.019204 Eh
Thermal correction to Energy 0.025541 Eh
Thermal correction to Enthalpy 0.026485 Eh
Thermal correction to Gibbs Free Energy -0.011854 Eh
Sum of electronic and zero-point Energies -587.123560 Eh
Sum of electronic and thermal Energies -587.117223 Eh
Sum of electronic and thermal Enthalpies -587.116279 Eh
Sum of electronic and thermal Free Energies -587.154618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1966 0.0001 0.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3957 -37.4497 -37.4376 0.0000 0.0000 0.0001

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