GENERAL INFO

Title: 000009720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 3 N 2 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: -1058.97941565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9546 -7.4812 0.3030 8.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1878 -107.2349 -115.8575 0.1062 5.9797 -2.0855

JOB |

Energies

Energy Value Units
SCF Done: -1058.97942401 Eh
Zero-point correction 0.199492 Eh
Thermal correction to Energy 0.216383 Eh
Thermal correction to Enthalpy 0.217327 Eh
Thermal correction to Gibbs Free Energy 0.150394 Eh
Sum of electronic and zero-point Energies -1058.779932 Eh
Sum of electronic and thermal Energies -1058.763041 Eh
Sum of electronic and thermal Enthalpies -1058.762097 Eh
Sum of electronic and thermal Free Energies -1058.829030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7831 7.5967 -0.1288 8.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5554 -105.6911 -116.2757 -1.3901 -6.4430 1.4219

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