GENERAL INFO

Title: 000203024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 2 O 1
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: -1381.24208283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8467 0.2758 0.8184 4.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7927 -140.6793 -135.1835 10.3078 6.0723 6.5807

JOB |

Energies

Energy Value Units
SCF Done: -1381.24215706 Eh
Zero-point correction 0.379995 Eh
Thermal correction to Energy 0.401029 Eh
Thermal correction to Enthalpy 0.401973 Eh
Thermal correction to Gibbs Free Energy 0.327574 Eh
Sum of electronic and zero-point Energies -1380.862162 Eh
Sum of electronic and thermal Energies -1380.841128 Eh
Sum of electronic and thermal Enthalpies -1380.840184 Eh
Sum of electronic and thermal Free Energies -1380.914583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8889 -0.2831 0.5132 4.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6472 -131.3744 -142.7474 8.5067 1.8601 -5.1446

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