GENERAL INFO

Title: 000248102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20Cl2N2
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: -1612.05166648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9783 -1.6151 0.8881 2.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7586 -142.2386 -128.3912 4.3736 -2.1569 1.4193

JOB |

Energies

Energy Value Units
SCF Done: -1612.05173134 Eh
Zero-point correction 0.318971 Eh
Thermal correction to Energy 0.338519 Eh
Thermal correction to Enthalpy 0.339463 Eh
Thermal correction to Gibbs Free Energy 0.268262 Eh
Sum of electronic and zero-point Energies -1611.732761 Eh
Sum of electronic and thermal Energies -1611.713213 Eh
Sum of electronic and thermal Enthalpies -1611.712268 Eh
Sum of electronic and thermal Free Energies -1611.783470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0474 -1.7145 0.5650 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1846 -142.4752 -128.3801 5.1676 -1.6599 -1.1354

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