GENERAL INFO

Title: 000066656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 O 1
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: -1030.41352146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1662 0.6983 -0.0850 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9479 -95.5908 -89.6246 13.8295 -0.0861 -0.3520

JOB |

Energies

Energy Value Units
SCF Done: -1030.41355320 Eh
Zero-point correction 0.169550 Eh
Thermal correction to Energy 0.181934 Eh
Thermal correction to Enthalpy 0.182879 Eh
Thermal correction to Gibbs Free Energy 0.130033 Eh
Sum of electronic and zero-point Energies -1030.244004 Eh
Sum of electronic and thermal Energies -1030.231619 Eh
Sum of electronic and thermal Enthalpies -1030.230675 Eh
Sum of electronic and thermal Free Energies -1030.283520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0121 -1.3251 -0.0090 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8264 -91.2723 -89.6202 -16.6932 -0.0039 -0.0791

Report data Creative Commons License
This HTML file Creative Commons License