GENERAL INFO

Title: 000271346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2O
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: -1569.47548409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7335 5.4364 -0.0319 6.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2576 -116.0489 -116.3468 -10.1051 0.0429 0.0400

JOB |

Energies

Energy Value Units
SCF Done: -1569.47548441 Eh
Zero-point correction 0.236724 Eh
Thermal correction to Energy 0.254852 Eh
Thermal correction to Enthalpy 0.255797 Eh
Thermal correction to Gibbs Free Energy 0.186944 Eh
Sum of electronic and zero-point Energies -1569.238761 Eh
Sum of electronic and thermal Energies -1569.220632 Eh
Sum of electronic and thermal Enthalpies -1569.219688 Eh
Sum of electronic and thermal Free Energies -1569.288541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7477 -5.4293 -0.0019 6.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9697 -115.5340 -116.3464 12.4500 0.0148 0.0130

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