GENERAL INFO

Title: 000047152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1209.84163257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4913 5.5772 0.3026 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5348 -55.1966 -60.2932 1.0427 -1.6278 0.3605

JOB |

Energies

Energy Value Units
SCF Done: -1209.84159113 Eh
Zero-point correction 0.176358 Eh
Thermal correction to Energy 0.186977 Eh
Thermal correction to Enthalpy 0.187921 Eh
Thermal correction to Gibbs Free Energy 0.137914 Eh
Sum of electronic and zero-point Energies -1209.665233 Eh
Sum of electronic and thermal Energies -1209.654614 Eh
Sum of electronic and thermal Enthalpies -1209.653670 Eh
Sum of electronic and thermal Free Energies -1209.703677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 7.0731 0.0016 7.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7647 -51.2235 -60.1658 -0.0112 -1.3659 0.0056

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