GENERAL INFO

Title: 000067690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1
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: -447.612788384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1727 0.3208 -0.1141 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7247 -50.4244 -62.7426 -1.3560 0.1261 0.0919

JOB |

Energies

Energy Value Units
SCF Done: -447.612785909 Eh
Zero-point correction 0.150587 Eh
Thermal correction to Energy 0.159645 Eh
Thermal correction to Enthalpy 0.160590 Eh
Thermal correction to Gibbs Free Energy 0.116003 Eh
Sum of electronic and zero-point Energies -447.462199 Eh
Sum of electronic and thermal Energies -447.453140 Eh
Sum of electronic and thermal Enthalpies -447.452196 Eh
Sum of electronic and thermal Free Energies -447.496783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1771 -0.3006 0.0817 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7869 -50.4846 -62.7271 1.4447 -0.0555 0.5057

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