GENERAL INFO

Title: 000180238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 2 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: -1567.28977227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8895 -0.5245 -3.0674 4.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2884 -100.8057 -112.2005 -6.4669 -14.0131 2.0350

JOB |

Energies

Energy Value Units
SCF Done: -1567.28972291 Eh
Zero-point correction 0.205964 Eh
Thermal correction to Energy 0.223032 Eh
Thermal correction to Enthalpy 0.223977 Eh
Thermal correction to Gibbs Free Energy 0.159084 Eh
Sum of electronic and zero-point Energies -1567.083758 Eh
Sum of electronic and thermal Energies -1567.066691 Eh
Sum of electronic and thermal Enthalpies -1567.065746 Eh
Sum of electronic and thermal Free Energies -1567.130639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1164 -1.2450 2.6024 4.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5087 -105.6003 -105.1431 -3.3669 11.7557 6.6246

Report data Creative Commons License
This HTML file Creative Commons License