GENERAL INFO

Title: 000005928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 1
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: -1402.19390266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3620 -0.9983 1.1698 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0615 -116.2849 -92.7031 -3.5962 -1.8782 5.1752

JOB |

Energies

Energy Value Units
SCF Done: -1402.19392159 Eh
Zero-point correction 0.236661 Eh
Thermal correction to Energy 0.251590 Eh
Thermal correction to Enthalpy 0.252535 Eh
Thermal correction to Gibbs Free Energy 0.190601 Eh
Sum of electronic and zero-point Energies -1401.957260 Eh
Sum of electronic and thermal Energies -1401.942331 Eh
Sum of electronic and thermal Enthalpies -1401.941387 Eh
Sum of electronic and thermal Free Energies -1402.003321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1707 -1.6742 -0.6548 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5829 -115.0699 -91.1925 6.4066 -1.0418 0.8783

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