GENERAL INFO

Title: 000165893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103706
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: -2449.99798784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 0.0233 -2.2536 2.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4509 -143.6166 -142.1924 -10.0615 0.0344 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -2449.99799934 Eh
Zero-point correction 0.200899 Eh
Thermal correction to Energy 0.219647 Eh
Thermal correction to Enthalpy 0.220591 Eh
Thermal correction to Gibbs Free Energy 0.150457 Eh
Sum of electronic and zero-point Energies -2449.797100 Eh
Sum of electronic and thermal Energies -2449.778352 Eh
Sum of electronic and thermal Enthalpies -2449.777408 Eh
Sum of electronic and thermal Free Energies -2449.847542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 -2.2534 -0.0342 2.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1939 -142.2441 -143.8764 -0.0708 9.4236 -0.0253

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