GENERAL INFO

Title: 000067572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 1 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: -631.441432798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6582 2.0057 -0.0005 5.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8217 -69.3998 -65.7158 3.0773 0.0003 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -631.441432386 Eh
Zero-point correction 0.091381 Eh
Thermal correction to Energy 0.100216 Eh
Thermal correction to Enthalpy 0.101160 Eh
Thermal correction to Gibbs Free Energy 0.057068 Eh
Sum of electronic and zero-point Energies -631.350052 Eh
Sum of electronic and thermal Energies -631.341217 Eh
Sum of electronic and thermal Enthalpies -631.340273 Eh
Sum of electronic and thermal Free Energies -631.384364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6606 -2.0000 0.0005 5.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0118 -69.3551 -65.7158 -3.1111 -0.0004 0.0022

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