GENERAL INFO

Title: 000145620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 2 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: -621.938333689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7485 2.4868 0.0013 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6546 -76.6779 -68.8662 -6.6133 -0.0050 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -621.938331551 Eh
Zero-point correction 0.146339 Eh
Thermal correction to Energy 0.157525 Eh
Thermal correction to Enthalpy 0.158469 Eh
Thermal correction to Gibbs Free Energy 0.108570 Eh
Sum of electronic and zero-point Energies -621.791993 Eh
Sum of electronic and thermal Energies -621.780807 Eh
Sum of electronic and thermal Enthalpies -621.779863 Eh
Sum of electronic and thermal Free Energies -621.829762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7649 2.4818 0.0029 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6518 -76.8882 -68.8662 6.4041 0.0076 -0.0037

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