GENERAL INFO

Title: 000037350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3
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: -1360.19810380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4991 0.6289 -0.4195 2.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6189 -146.1912 -138.3029 0.7285 8.4059 -11.4177

JOB |

Energies

Energy Value Units
SCF Done: -1360.19812083 Eh
Zero-point correction 0.371266 Eh
Thermal correction to Energy 0.391257 Eh
Thermal correction to Enthalpy 0.392202 Eh
Thermal correction to Gibbs Free Energy 0.322460 Eh
Sum of electronic and zero-point Energies -1359.826855 Eh
Sum of electronic and thermal Energies -1359.806863 Eh
Sum of electronic and thermal Enthalpies -1359.805919 Eh
Sum of electronic and thermal Free Energies -1359.875661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5453 -0.5757 0.0259 2.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0675 -146.3823 -136.0138 -2.1559 -6.4371 -11.4031

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