GENERAL INFO

Title: 000047501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 O 2
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: -1724.34768584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 -0.4287 -2.2670 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4960 -130.3666 -132.9148 -1.3077 6.4972 15.1624

JOB |

Energies

Energy Value Units
SCF Done: -1724.34767759 Eh
Zero-point correction 0.322143 Eh
Thermal correction to Energy 0.343846 Eh
Thermal correction to Enthalpy 0.344790 Eh
Thermal correction to Gibbs Free Energy 0.268684 Eh
Sum of electronic and zero-point Energies -1724.025534 Eh
Sum of electronic and thermal Energies -1724.003832 Eh
Sum of electronic and thermal Enthalpies -1724.002887 Eh
Sum of electronic and thermal Free Energies -1724.078993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5479 -0.4525 2.2344 2.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6162 -129.8801 -133.7659 0.5379 7.7127 -15.3301

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