GENERAL INFO

Title: 000280833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3NO
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: -776.350392981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3601 0.6553 -0.1024 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8648 -69.3699 -83.8861 3.3719 0.2571 0.5243

JOB |

Energies

Energy Value Units
SCF Done: -776.350391595 Eh
Zero-point correction 0.154008 Eh
Thermal correction to Energy 0.166294 Eh
Thermal correction to Enthalpy 0.167238 Eh
Thermal correction to Gibbs Free Energy 0.114786 Eh
Sum of electronic and zero-point Energies -776.196384 Eh
Sum of electronic and thermal Energies -776.184098 Eh
Sum of electronic and thermal Enthalpies -776.183153 Eh
Sum of electronic and thermal Free Energies -776.235605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3621 0.6497 -0.0083 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4937 -69.3392 -83.9148 -3.3138 0.0224 -0.0025

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