GENERAL INFO

Title: 000108190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 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: -1250.84855561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7346 -2.2115 -2.3902 3.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7062 -133.6319 -129.0038 4.0331 4.9481 -0.3040

JOB |

Energies

Energy Value Units
SCF Done: -1250.84847751 Eh
Zero-point correction 0.359892 Eh
Thermal correction to Energy 0.379789 Eh
Thermal correction to Enthalpy 0.380733 Eh
Thermal correction to Gibbs Free Energy 0.309663 Eh
Sum of electronic and zero-point Energies -1250.488586 Eh
Sum of electronic and thermal Energies -1250.468689 Eh
Sum of electronic and thermal Enthalpies -1250.467745 Eh
Sum of electronic and thermal Free Energies -1250.538814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0901 2.1166 -2.1833 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4841 -131.7659 -128.3254 3.2929 -4.0340 -1.2035

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