GENERAL INFO

Title: 000070154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 5 N 1 O 2
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: -931.941885085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5803 0.0000 -0.0009 2.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9606 -85.6747 -71.0382 0.0000 0.0023 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -931.941885085 Eh
Zero-point correction 0.057747 Eh
Thermal correction to Energy 0.068719 Eh
Thermal correction to Enthalpy 0.069663 Eh
Thermal correction to Gibbs Free Energy 0.020581 Eh
Sum of electronic and zero-point Energies -931.884138 Eh
Sum of electronic and thermal Energies -931.873166 Eh
Sum of electronic and thermal Enthalpies -931.872222 Eh
Sum of electronic and thermal Free Energies -931.921304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5803 0.0000 0.0009 2.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0564 -85.6747 -71.0382 -0.0001 0.0024 -0.0010

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