GENERAL INFO

Title: 000258572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl2N2
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: -1456.28473549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -1.0452 -0.0092 1.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0302 -101.3364 -104.5315 -0.0038 -0.1617 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -1456.28473312 Eh
Zero-point correction 0.230951 Eh
Thermal correction to Energy 0.246280 Eh
Thermal correction to Enthalpy 0.247224 Eh
Thermal correction to Gibbs Free Energy 0.184216 Eh
Sum of electronic and zero-point Energies -1456.053782 Eh
Sum of electronic and thermal Energies -1456.038453 Eh
Sum of electronic and thermal Enthalpies -1456.037509 Eh
Sum of electronic and thermal Free Energies -1456.100517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -1.0453 0.0019 1.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0305 -102.0465 -104.5310 0.0013 0.1128 -0.0089

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