GENERAL INFO

Title: 000033146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1204.41680526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3800 3.0686 -0.0783 4.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1176 -104.5379 -119.2164 -3.8371 -6.5142 6.3610

JOB |

Energies

Energy Value Units
SCF Done: -1204.41677727 Eh
Zero-point correction 0.278494 Eh
Thermal correction to Energy 0.296527 Eh
Thermal correction to Enthalpy 0.297471 Eh
Thermal correction to Gibbs Free Energy 0.227952 Eh
Sum of electronic and zero-point Energies -1204.138283 Eh
Sum of electronic and thermal Energies -1204.120250 Eh
Sum of electronic and thermal Enthalpies -1204.119306 Eh
Sum of electronic and thermal Free Energies -1204.188826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3030 3.0817 -0.6596 4.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3867 -103.8376 -119.7558 -5.0753 -7.3683 3.9617

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