GENERAL INFO

Title: 000207676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123415
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: -1304.90942721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -1.2458 -1.1806 1.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2193 -147.9538 -134.8875 1.7740 -5.2477 -5.7811

JOB |

Energies

Energy Value Units
SCF Done: -1304.90940700 Eh
Zero-point correction 0.351530 Eh
Thermal correction to Energy 0.372263 Eh
Thermal correction to Enthalpy 0.373207 Eh
Thermal correction to Gibbs Free Energy 0.300842 Eh
Sum of electronic and zero-point Energies -1304.557877 Eh
Sum of electronic and thermal Energies -1304.537144 Eh
Sum of electronic and thermal Enthalpies -1304.536200 Eh
Sum of electronic and thermal Free Energies -1304.608565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 -1.2989 1.1034 1.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1395 -147.7201 -134.5440 2.5491 -5.8584 3.8125

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