GENERAL INFO

Title: 000287169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4F3NO2
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: -849.187554072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 -1.6916 -0.0011 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0051 -89.7103 -84.9100 -6.9064 -0.0078 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -849.187554403 Eh
Zero-point correction 0.116423 Eh
Thermal correction to Energy 0.127387 Eh
Thermal correction to Enthalpy 0.128332 Eh
Thermal correction to Gibbs Free Energy 0.079179 Eh
Sum of electronic and zero-point Energies -849.071131 Eh
Sum of electronic and thermal Energies -849.060167 Eh
Sum of electronic and thermal Enthalpies -849.059223 Eh
Sum of electronic and thermal Free Energies -849.108376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 -1.6922 -0.0001 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7617 -89.6453 -84.9100 -6.6702 -0.0002 0.0001

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