GENERAL INFO

Title: 000104223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -702.440529548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8585 -1.9726 1.2001 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0848 -68.7496 -80.7710 -3.1821 -8.6864 3.8793

JOB |

Energies

Energy Value Units
SCF Done: -702.440535651 Eh
Zero-point correction 0.174171 Eh
Thermal correction to Energy 0.186909 Eh
Thermal correction to Enthalpy 0.187853 Eh
Thermal correction to Gibbs Free Energy 0.133096 Eh
Sum of electronic and zero-point Energies -702.266364 Eh
Sum of electronic and thermal Energies -702.253627 Eh
Sum of electronic and thermal Enthalpies -702.252683 Eh
Sum of electronic and thermal Free Energies -702.307440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8451 2.0046 1.1900 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8693 -68.4874 -80.8603 -2.9732 8.6896 -3.7039

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