GENERAL INFO

Title: 000133969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 2 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: -1682.24078394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4157 1.6291 -2.2638 3.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9147 -143.9901 -127.0697 -1.0903 4.5958 -2.1916

JOB |

Energies

Energy Value Units
SCF Done: -1682.24081078 Eh
Zero-point correction 0.221094 Eh
Thermal correction to Energy 0.237526 Eh
Thermal correction to Enthalpy 0.238470 Eh
Thermal correction to Gibbs Free Energy 0.174174 Eh
Sum of electronic and zero-point Energies -1682.019717 Eh
Sum of electronic and thermal Energies -1682.003285 Eh
Sum of electronic and thermal Enthalpies -1682.002341 Eh
Sum of electronic and thermal Free Energies -1682.066637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2768 -1.6068 2.3597 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2916 -144.9522 -126.3605 -0.1230 -4.1145 -1.1692

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