GENERAL INFO

Title: 000045035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 N 2 O 1
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: -1530.25796387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5415 -3.6308 -1.5061 3.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5621 -114.2207 -111.9797 -0.9595 -0.5986 -1.6051

JOB |

Energies

Energy Value Units
SCF Done: -1530.25796268 Eh
Zero-point correction 0.212781 Eh
Thermal correction to Energy 0.228519 Eh
Thermal correction to Enthalpy 0.229463 Eh
Thermal correction to Gibbs Free Energy 0.166618 Eh
Sum of electronic and zero-point Energies -1530.045182 Eh
Sum of electronic and thermal Energies -1530.029444 Eh
Sum of electronic and thermal Enthalpies -1530.028499 Eh
Sum of electronic and thermal Free Energies -1530.091345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5121 3.7963 1.0350 3.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9690 -115.2231 -111.4564 2.3875 0.8686 -1.0728

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