GENERAL INFO

Title: 000295562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19ClN2
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: -1341.84482026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2261 2.2586 -0.8411 4.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9467 -117.8115 -146.5089 0.4117 3.2038 -0.6633

JOB |

Energies

Energy Value Units
SCF Done: -1341.84472577 Eh
Zero-point correction 0.338320 Eh
Thermal correction to Energy 0.358426 Eh
Thermal correction to Enthalpy 0.359371 Eh
Thermal correction to Gibbs Free Energy 0.288396 Eh
Sum of electronic and zero-point Energies -1341.506406 Eh
Sum of electronic and thermal Energies -1341.486299 Eh
Sum of electronic and thermal Enthalpies -1341.485355 Eh
Sum of electronic and thermal Free Energies -1341.556329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5746 -1.6264 0.8875 4.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0780 -119.8338 -146.4754 7.8140 -3.5210 -1.0803

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