GENERAL INFO

Title: 000075359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 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: -700.029316551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4177 0.1040 -3.7493 4.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4740 -65.3039 -78.8653 0.3194 13.8727 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -700.029318177 Eh
Zero-point correction 0.127866 Eh
Thermal correction to Energy 0.137668 Eh
Thermal correction to Enthalpy 0.138612 Eh
Thermal correction to Gibbs Free Energy 0.091880 Eh
Sum of electronic and zero-point Energies -699.901452 Eh
Sum of electronic and thermal Energies -699.891650 Eh
Sum of electronic and thermal Enthalpies -699.890706 Eh
Sum of electronic and thermal Free Energies -699.937438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4992 0.1803 -3.7147 4.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2945 -65.3083 -79.5086 -0.0621 14.9418 0.2878

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