GENERAL INFO

Title: 000294988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185827
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: -1244.98044802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8344 2.5908 0.0017 3.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2180 -101.0577 -116.5892 8.5961 0.0063 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1244.98042872 Eh
Zero-point correction 0.203542 Eh
Thermal correction to Energy 0.219137 Eh
Thermal correction to Enthalpy 0.220081 Eh
Thermal correction to Gibbs Free Energy 0.158415 Eh
Sum of electronic and zero-point Energies -1244.776886 Eh
Sum of electronic and thermal Energies -1244.761292 Eh
Sum of electronic and thermal Enthalpies -1244.760347 Eh
Sum of electronic and thermal Free Energies -1244.822014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8690 2.5525 0.0000 3.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8919 -100.7931 -116.5888 7.2460 0.0010 0.0012

Report data Creative Commons License
This HTML file Creative Commons License