GENERAL INFO

Title: 000029441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1303.75167853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8430 -0.2164 2.9409 3.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9866 -133.9353 -125.4694 3.1384 -13.4865 -5.0172

JOB |

Energies

Energy Value Units
SCF Done: -1303.75163439 Eh
Zero-point correction 0.332546 Eh
Thermal correction to Energy 0.351519 Eh
Thermal correction to Enthalpy 0.352463 Eh
Thermal correction to Gibbs Free Energy 0.281691 Eh
Sum of electronic and zero-point Energies -1303.419089 Eh
Sum of electronic and thermal Energies -1303.400115 Eh
Sum of electronic and thermal Enthalpies -1303.399171 Eh
Sum of electronic and thermal Free Energies -1303.469944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2182 -1.4116 -2.2754 3.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8487 -126.2857 -129.1452 -5.9162 -7.0046 8.3030

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