GENERAL INFO

Title: 000295188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185650
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: -1644.45547672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5164 -4.5728 -0.0007 4.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7269 -120.6763 -130.7517 18.1475 0.0037 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1644.45543696 Eh
Zero-point correction 0.229499 Eh
Thermal correction to Energy 0.247081 Eh
Thermal correction to Enthalpy 0.248025 Eh
Thermal correction to Gibbs Free Energy 0.181496 Eh
Sum of electronic and zero-point Energies -1644.225938 Eh
Sum of electronic and thermal Energies -1644.208356 Eh
Sum of electronic and thermal Enthalpies -1644.207412 Eh
Sum of electronic and thermal Free Energies -1644.273941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1042 4.3351 0.0007 4.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1651 -116.0018 -130.7499 -18.1658 -0.0035 0.0031

Report data Creative Commons License
This HTML file Creative Commons License