GENERAL INFO

Title: 000036669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 N 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: -792.395421046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9584 -0.1559 2.2679 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5821 -74.0871 -85.2002 -1.9799 5.7913 2.9702

JOB |

Energies

Energy Value Units
SCF Done: -792.395420102 Eh
Zero-point correction 0.143862 Eh
Thermal correction to Energy 0.156706 Eh
Thermal correction to Enthalpy 0.157650 Eh
Thermal correction to Gibbs Free Energy 0.101315 Eh
Sum of electronic and zero-point Energies -792.251559 Eh
Sum of electronic and thermal Energies -792.238714 Eh
Sum of electronic and thermal Enthalpies -792.237770 Eh
Sum of electronic and thermal Free Energies -792.294105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9195 0.2172 -2.3128 3.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1335 -74.2244 -85.4450 2.1049 -5.3135 3.2675

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