GENERAL INFO

Title: 000295187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2O
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: -1644.45669050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3555 -0.5102 0.0001 1.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0378 -120.1178 -130.7583 4.8974 0.0002 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1644.45669133 Eh
Zero-point correction 0.229522 Eh
Thermal correction to Energy 0.247214 Eh
Thermal correction to Enthalpy 0.248158 Eh
Thermal correction to Gibbs Free Energy 0.181654 Eh
Sum of electronic and zero-point Energies -1644.227169 Eh
Sum of electronic and thermal Energies -1644.209477 Eh
Sum of electronic and thermal Enthalpies -1644.208533 Eh
Sum of electronic and thermal Free Energies -1644.275037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3547 0.5123 0.0000 1.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6057 -120.3929 -130.7583 -4.6088 -0.0005 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License