GENERAL INFO

Title: 000117273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 16 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: -2278.11773308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9415 0.0553 0.3390 1.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6754 -179.7951 -173.5871 -1.0559 4.6536 -3.0550

JOB |

Energies

Energy Value Units
SCF Done: -2278.11771213 Eh
Zero-point correction 0.119539 Eh
Thermal correction to Energy 0.149198 Eh
Thermal correction to Enthalpy 0.150143 Eh
Thermal correction to Gibbs Free Energy 0.055249 Eh
Sum of electronic and zero-point Energies -2277.998173 Eh
Sum of electronic and thermal Energies -2277.968514 Eh
Sum of electronic and thermal Enthalpies -2277.967570 Eh
Sum of electronic and thermal Free Energies -2278.062463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9480 0.1141 0.3057 1.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6175 -180.8435 -172.4415 0.1550 4.7464 -1.1985

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