GENERAL INFO

Title: 000184455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 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: -1034.91928003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 3.9262 -0.1605 3.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0277 -108.7193 -88.9943 0.4258 0.8898 -1.3300

JOB |

Energies

Energy Value Units
SCF Done: -1034.91923660 Eh
Zero-point correction 0.244120 Eh
Thermal correction to Energy 0.259213 Eh
Thermal correction to Enthalpy 0.260157 Eh
Thermal correction to Gibbs Free Energy 0.200870 Eh
Sum of electronic and zero-point Energies -1034.675117 Eh
Sum of electronic and thermal Energies -1034.660023 Eh
Sum of electronic and thermal Enthalpies -1034.659079 Eh
Sum of electronic and thermal Free Energies -1034.718367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1062 -3.7652 1.1219 3.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2423 -107.4819 -89.3893 -2.5095 -1.2802 3.3609

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