GENERAL INFO

Title: 000213770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2
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: -1533.60156697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0281 -2.6805 0.0789 5.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4715 -113.2812 -111.8240 1.7732 -2.4848 -1.1900

JOB |

Energies

Energy Value Units
SCF Done: -1533.60155413 Eh
Zero-point correction 0.263013 Eh
Thermal correction to Energy 0.280429 Eh
Thermal correction to Enthalpy 0.281374 Eh
Thermal correction to Gibbs Free Energy 0.216294 Eh
Sum of electronic and zero-point Energies -1533.338541 Eh
Sum of electronic and thermal Energies -1533.321125 Eh
Sum of electronic and thermal Enthalpies -1533.320180 Eh
Sum of electronic and thermal Free Energies -1533.385260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2237 -0.6635 -2.1784 5.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8698 -111.7781 -113.5750 2.7012 2.0787 -0.0048

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