GENERAL INFO

Title: 000067614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 1 O 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: -636.929251107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1024 -0.5369 -0.0866 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5365 -75.5211 -80.2183 5.5128 -3.4985 -0.2321

JOB |

Energies

Energy Value Units
SCF Done: -636.929249225 Eh
Zero-point correction 0.173086 Eh
Thermal correction to Energy 0.184247 Eh
Thermal correction to Enthalpy 0.185191 Eh
Thermal correction to Gibbs Free Energy 0.134461 Eh
Sum of electronic and zero-point Energies -636.756163 Eh
Sum of electronic and thermal Energies -636.745002 Eh
Sum of electronic and thermal Enthalpies -636.744058 Eh
Sum of electronic and thermal Free Energies -636.794788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1081 -0.5155 0.0792 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0768 -75.6803 -80.2214 -5.4961 -3.6234 0.2869

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