GENERAL INFO

Title: 000252759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F2N2O
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: -962.091335031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1103 3.3149 -0.0043 3.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2546 -110.0165 -118.5022 -1.4842 -0.0076 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -962.091332134 Eh
Zero-point correction 0.237744 Eh
Thermal correction to Energy 0.254479 Eh
Thermal correction to Enthalpy 0.255423 Eh
Thermal correction to Gibbs Free Energy 0.193552 Eh
Sum of electronic and zero-point Energies -961.853588 Eh
Sum of electronic and thermal Energies -961.836853 Eh
Sum of electronic and thermal Enthalpies -961.835909 Eh
Sum of electronic and thermal Free Energies -961.897781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1242 3.3144 0.0018 3.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2303 -110.1019 -118.5022 -1.5887 -0.0092 -0.0050

Report data Creative Commons License
This HTML file Creative Commons License