GENERAL INFO

Title: 000088233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1570.71222439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0797 4.9576 -0.0191 6.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6253 -116.9896 -137.5126 -1.7595 -0.6130 -0.3343

JOB |

Energies

Energy Value Units
SCF Done: -1570.71218643 Eh
Zero-point correction 0.261178 Eh
Thermal correction to Energy 0.278518 Eh
Thermal correction to Enthalpy 0.279462 Eh
Thermal correction to Gibbs Free Energy 0.212398 Eh
Sum of electronic and zero-point Energies -1570.451008 Eh
Sum of electronic and thermal Energies -1570.433669 Eh
Sum of electronic and thermal Enthalpies -1570.432724 Eh
Sum of electronic and thermal Free Energies -1570.499788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3885 -0.1067 4.6852 6.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4377 -137.5190 -116.1097 0.3217 -3.3229 -0.4077

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