GENERAL INFO

Title: 000126359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 2 N 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1381.91690766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0034 1.2502 1.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0493 -72.7355 -74.1835 0.0363 -0.0023 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -1381.91683610 Eh
Zero-point correction 0.271341 Eh
Thermal correction to Energy 0.284887 Eh
Thermal correction to Enthalpy 0.285831 Eh
Thermal correction to Gibbs Free Energy 0.229823 Eh
Sum of electronic and zero-point Energies -1381.645495 Eh
Sum of electronic and thermal Energies -1381.631949 Eh
Sum of electronic and thermal Enthalpies -1381.631005 Eh
Sum of electronic and thermal Free Energies -1381.687014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.4433 0.1328 2.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0504 -73.7192 -72.7397 0.0000 -0.0032 -0.0686

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