GENERAL INFO

Title: 000294960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClFN2O
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: -1244.98304086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 -0.2994 -0.0002 0.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9439 -109.2365 -116.6304 0.5593 0.0022 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1244.98297203 Eh
Zero-point correction 0.203854 Eh
Thermal correction to Energy 0.219308 Eh
Thermal correction to Enthalpy 0.220252 Eh
Thermal correction to Gibbs Free Energy 0.159138 Eh
Sum of electronic and zero-point Energies -1244.779118 Eh
Sum of electronic and thermal Energies -1244.763664 Eh
Sum of electronic and thermal Enthalpies -1244.762720 Eh
Sum of electronic and thermal Free Energies -1244.823834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 0.3000 -0.0002 0.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0521 -109.2415 -116.6292 1.7157 -0.0022 -0.0022

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