GENERAL INFO

Title: 000270496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClN2O
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: -1377.71504896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2819 1.4985 0.7549 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3793 -149.9363 -140.9876 -16.8519 -2.3391 0.6480

JOB |

Energies

Energy Value Units
SCF Done: -1377.71503459 Eh
Zero-point correction 0.311878 Eh
Thermal correction to Energy 0.332526 Eh
Thermal correction to Enthalpy 0.333470 Eh
Thermal correction to Gibbs Free Energy 0.261427 Eh
Sum of electronic and zero-point Energies -1377.403157 Eh
Sum of electronic and thermal Energies -1377.382508 Eh
Sum of electronic and thermal Enthalpies -1377.381564 Eh
Sum of electronic and thermal Free Energies -1377.453607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1193 -1.6673 0.6523 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8271 -145.6685 -141.1273 -19.2226 1.6851 -0.2657

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