GENERAL INFO

Title: 000195551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 2 N 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: -600.897175195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8142 -0.2685 -0.2243 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1733 -56.9836 -75.6698 12.4616 -1.9594 -3.2180

JOB |

Energies

Energy Value Units
SCF Done: -600.897192533 Eh
Zero-point correction 0.139608 Eh
Thermal correction to Energy 0.148207 Eh
Thermal correction to Enthalpy 0.149151 Eh
Thermal correction to Gibbs Free Energy 0.105561 Eh
Sum of electronic and zero-point Energies -600.757585 Eh
Sum of electronic and thermal Energies -600.748985 Eh
Sum of electronic and thermal Enthalpies -600.748041 Eh
Sum of electronic and thermal Free Energies -600.791631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8296 -0.0771 -0.0025 3.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2719 -54.4798 -76.1788 -11.3063 0.0201 -0.0101

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