GENERAL INFO

Title: 000028726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22869
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: -1570.67632253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 -0.1572 -3.2520 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7851 -114.8835 -119.6870 -2.5404 -7.7679 2.3850

JOB |

Energies

Energy Value Units
SCF Done: -1570.67621322 Eh
Zero-point correction 0.259525 Eh
Thermal correction to Energy 0.277327 Eh
Thermal correction to Enthalpy 0.278271 Eh
Thermal correction to Gibbs Free Energy 0.211798 Eh
Sum of electronic and zero-point Energies -1570.416688 Eh
Sum of electronic and thermal Energies -1570.398886 Eh
Sum of electronic and thermal Enthalpies -1570.397942 Eh
Sum of electronic and thermal Free Energies -1570.464415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3717 -1.1881 -3.0014 3.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4710 -113.3380 -121.1654 -6.2243 -6.5953 0.4799

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