GENERAL INFO

Title: 000252186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2
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: -1569.27345935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3305 1.3306 -0.9073 1.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1417 -114.5295 -118.4693 -5.4238 1.0760 4.9596

JOB |

Energies

Energy Value Units
SCF Done: -1569.27345531 Eh
Zero-point correction 0.224338 Eh
Thermal correction to Energy 0.240906 Eh
Thermal correction to Enthalpy 0.241850 Eh
Thermal correction to Gibbs Free Energy 0.178068 Eh
Sum of electronic and zero-point Energies -1569.049117 Eh
Sum of electronic and thermal Energies -1569.032550 Eh
Sum of electronic and thermal Enthalpies -1569.031605 Eh
Sum of electronic and thermal Free Energies -1569.095387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 -0.2729 -1.6011 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7696 -111.4831 -120.6079 -3.0968 -5.2911 2.1382

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