GENERAL INFO

Title: 000041035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 2 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: -959.878208364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 -0.0521 1.4572 1.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4013 -108.1888 -110.9358 8.1860 11.1116 -2.6075

JOB |

Energies

Energy Value Units
SCF Done: -959.878203895 Eh
Zero-point correction 0.208271 Eh
Thermal correction to Energy 0.224473 Eh
Thermal correction to Enthalpy 0.225417 Eh
Thermal correction to Gibbs Free Energy 0.161546 Eh
Sum of electronic and zero-point Energies -959.669933 Eh
Sum of electronic and thermal Energies -959.653731 Eh
Sum of electronic and thermal Enthalpies -959.652786 Eh
Sum of electronic and thermal Free Energies -959.716658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 -0.0732 1.4574 1.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4050 -107.9478 -111.0603 7.7311 11.0378 -2.4249

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