GENERAL INFO

Title: 000186645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 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: -1165.66540639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4744 -2.5230 0.0003 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6683 -101.6186 -100.9916 -7.9341 0.0042 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -1165.66540788 Eh
Zero-point correction 0.198438 Eh
Thermal correction to Energy 0.212171 Eh
Thermal correction to Enthalpy 0.213116 Eh
Thermal correction to Gibbs Free Energy 0.155872 Eh
Sum of electronic and zero-point Energies -1165.466970 Eh
Sum of electronic and thermal Energies -1165.453236 Eh
Sum of electronic and thermal Enthalpies -1165.452292 Eh
Sum of electronic and thermal Free Energies -1165.509536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5181 2.4798 0.0049 3.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4948 -101.0338 -100.9914 -6.4966 -0.0161 -0.0145

Report data Creative Commons License
This HTML file Creative Commons License