GENERAL INFO

Title: 000072777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1457.48080035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7146 -0.2428 -0.1345 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2855 -106.6707 -108.3307 0.1011 -10.1132 -1.0522

JOB |

Energies

Energy Value Units
SCF Done: -1457.48073690 Eh
Zero-point correction 0.250789 Eh
Thermal correction to Energy 0.267965 Eh
Thermal correction to Enthalpy 0.268909 Eh
Thermal correction to Gibbs Free Energy 0.205433 Eh
Sum of electronic and zero-point Energies -1457.229948 Eh
Sum of electronic and thermal Energies -1457.212772 Eh
Sum of electronic and thermal Enthalpies -1457.211828 Eh
Sum of electronic and thermal Free Energies -1457.275304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7139 -0.1404 -0.2555 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3582 -106.9249 -108.6898 -1.9119 -9.6612 -1.0684

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