GENERAL INFO

Title: 000207675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1304.90853935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7968 2.8557 -1.3905 4.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9766 -133.1689 -135.6764 9.4959 -8.3812 -3.8721

JOB |

Energies

Energy Value Units
SCF Done: -1304.90854122 Eh
Zero-point correction 0.351726 Eh
Thermal correction to Energy 0.372358 Eh
Thermal correction to Enthalpy 0.373302 Eh
Thermal correction to Gibbs Free Energy 0.301571 Eh
Sum of electronic and zero-point Energies -1304.556816 Eh
Sum of electronic and thermal Energies -1304.536183 Eh
Sum of electronic and thermal Enthalpies -1304.535239 Eh
Sum of electronic and thermal Free Energies -1304.606971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9233 2.7312 1.3806 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8650 -131.5161 -135.6128 -8.2628 -7.9830 4.4718

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