GENERAL INFO

Title: 000051954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1948.99343998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6258 -0.5371 -0.5358 6.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5819 -144.7827 -167.1594 -9.3339 10.4139 4.3759

JOB |

Energies

Energy Value Units
SCF Done: -1948.99346170 Eh
Zero-point correction 0.287762 Eh
Thermal correction to Energy 0.310537 Eh
Thermal correction to Enthalpy 0.311481 Eh
Thermal correction to Gibbs Free Energy 0.232059 Eh
Sum of electronic and zero-point Energies -1948.705700 Eh
Sum of electronic and thermal Energies -1948.682925 Eh
Sum of electronic and thermal Enthalpies -1948.681981 Eh
Sum of electronic and thermal Free Energies -1948.761402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6352 0.4665 -0.4884 6.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4031 -142.9391 -167.5778 -0.7971 11.2739 1.6730

Report data Creative Commons License
This HTML file Creative Commons License