GENERAL INFO

Title: 000292420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Cl2N2
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: -1609.70371851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3999 1.8061 0.8715 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3211 -127.9504 -123.0457 -18.0694 -5.4769 -0.2245

JOB |

Energies

Energy Value Units
SCF Done: -1609.70362833 Eh
Zero-point correction 0.274621 Eh
Thermal correction to Energy 0.292741 Eh
Thermal correction to Enthalpy 0.293685 Eh
Thermal correction to Gibbs Free Energy 0.226691 Eh
Sum of electronic and zero-point Energies -1609.429007 Eh
Sum of electronic and thermal Energies -1609.410888 Eh
Sum of electronic and thermal Enthalpies -1609.409944 Eh
Sum of electronic and thermal Free Energies -1609.476937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5123 1.5937 0.2054 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8224 -123.8900 -123.9514 17.3175 2.4890 -2.2619

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