GENERAL INFO

Title: 000028007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 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: -979.598664548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9711 2.0250 -1.0479 2.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9305 -88.6853 -90.9310 -0.6534 0.9289 -0.5491

JOB |

Energies

Energy Value Units
SCF Done: -979.598630431 Eh
Zero-point correction 0.224480 Eh
Thermal correction to Energy 0.239004 Eh
Thermal correction to Enthalpy 0.239948 Eh
Thermal correction to Gibbs Free Energy 0.181447 Eh
Sum of electronic and zero-point Energies -979.374151 Eh
Sum of electronic and thermal Energies -979.359626 Eh
Sum of electronic and thermal Enthalpies -979.358682 Eh
Sum of electronic and thermal Free Energies -979.417183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0072 2.1056 0.8332 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9124 -88.0572 -90.9515 0.7754 0.7022 0.5124

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