GENERAL INFO

Title: 000253728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20Cl2N2
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: -1688.21200717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5563 -0.8804 -1.4662 1.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9071 -146.5601 -125.4669 4.5110 -7.0328 2.2096

JOB |

Energies

Energy Value Units
SCF Done: -1688.21202710 Eh
Zero-point correction 0.333266 Eh
Thermal correction to Energy 0.353907 Eh
Thermal correction to Enthalpy 0.354851 Eh
Thermal correction to Gibbs Free Energy 0.278024 Eh
Sum of electronic and zero-point Energies -1687.878761 Eh
Sum of electronic and thermal Energies -1687.858120 Eh
Sum of electronic and thermal Enthalpies -1687.857176 Eh
Sum of electronic and thermal Free Energies -1687.934003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6164 -1.6239 -0.4636 1.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5132 -133.9090 -137.0455 -0.9839 -7.5336 10.4244

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