GENERAL INFO

Title: 000063338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 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: -1720.55051565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2671 1.5643 0.1044 2.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0637 -139.4804 -137.1377 2.3412 0.3743 -0.1482

JOB |

Energies

Energy Value Units
SCF Done: -1720.55049436 Eh
Zero-point correction 0.240287 Eh
Thermal correction to Energy 0.258617 Eh
Thermal correction to Enthalpy 0.259562 Eh
Thermal correction to Gibbs Free Energy 0.192502 Eh
Sum of electronic and zero-point Energies -1720.310207 Eh
Sum of electronic and thermal Energies -1720.291877 Eh
Sum of electronic and thermal Enthalpies -1720.290933 Eh
Sum of electronic and thermal Free Energies -1720.357993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2430 1.6018 -0.0287 2.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0119 -139.4996 -137.1303 -2.5679 0.0282 0.0436

Report data Creative Commons License
This HTML file Creative Commons License