GENERAL INFO

Title: 000148445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 4 N 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: -2449.98880244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 0.0007 -3.7562 3.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6967 -131.3412 -132.2892 -21.7227 -0.0099 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -2449.98869504 Eh
Zero-point correction 0.201025 Eh
Thermal correction to Energy 0.219685 Eh
Thermal correction to Enthalpy 0.220629 Eh
Thermal correction to Gibbs Free Energy 0.151702 Eh
Sum of electronic and zero-point Energies -2449.787670 Eh
Sum of electronic and thermal Energies -2449.769010 Eh
Sum of electronic and thermal Enthalpies -2449.768066 Eh
Sum of electronic and thermal Free Energies -2449.836993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -0.0029 -3.7565 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0350 -125.0119 -132.3038 -22.3429 0.0413 0.0107

Report data Creative Commons License
This HTML file Creative Commons License