GENERAL INFO

Title: 000239301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2
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: -1455.08535327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4623 -0.8403 -1.9458 5.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3139 -102.0018 -97.6633 5.1642 -7.6268 -1.1873

JOB |

Energies

Energy Value Units
SCF Done: -1455.08534565 Eh
Zero-point correction 0.204495 Eh
Thermal correction to Energy 0.220649 Eh
Thermal correction to Enthalpy 0.221593 Eh
Thermal correction to Gibbs Free Energy 0.158953 Eh
Sum of electronic and zero-point Energies -1454.880851 Eh
Sum of electronic and thermal Energies -1454.864697 Eh
Sum of electronic and thermal Enthalpies -1454.863752 Eh
Sum of electronic and thermal Free Energies -1454.926393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4262 0.8030 -2.0601 5.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1271 -98.7363 -101.0053 8.3951 -2.8288 -2.0337

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