GENERAL INFO

Title: 000136476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 2 O 3
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: -577.123031951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.0017 -0.0003 2.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4342 -55.2302 -45.1703 0.0004 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -577.123031947 Eh
Zero-point correction 0.036674 Eh
Thermal correction to Energy 0.043910 Eh
Thermal correction to Enthalpy 0.044854 Eh
Thermal correction to Gibbs Free Energy 0.004513 Eh
Sum of electronic and zero-point Energies -577.086358 Eh
Sum of electronic and thermal Energies -577.079122 Eh
Sum of electronic and thermal Enthalpies -577.078178 Eh
Sum of electronic and thermal Free Energies -577.118519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0017 0.0003 2.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4342 -55.4313 -45.1703 0.0000 0.0001 0.0001

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