GENERAL INFO

Title: 000151365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -635.766959300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5151 2.3413 0.0003 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8547 -67.0800 -81.2528 -5.7791 -0.0019 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -635.766974476 Eh
Zero-point correction 0.152379 Eh
Thermal correction to Energy 0.162303 Eh
Thermal correction to Enthalpy 0.163247 Eh
Thermal correction to Gibbs Free Energy 0.116991 Eh
Sum of electronic and zero-point Energies -635.614596 Eh
Sum of electronic and thermal Energies -635.604672 Eh
Sum of electronic and thermal Enthalpies -635.603728 Eh
Sum of electronic and thermal Free Energies -635.649984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4243 2.3974 -0.0003 2.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4201 -67.4930 -81.2528 6.7251 -0.0018 0.0022

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