GENERAL INFO

Title: 000100815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 2 N 3 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: -1893.53385074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3244 1.1322 -2.1467 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8840 -165.6868 -163.9583 10.5909 -6.8288 13.0303

JOB |

Energies

Energy Value Units
SCF Done: -1893.53379800 Eh
Zero-point correction 0.340204 Eh
Thermal correction to Energy 0.363804 Eh
Thermal correction to Enthalpy 0.364748 Eh
Thermal correction to Gibbs Free Energy 0.284378 Eh
Sum of electronic and zero-point Energies -1893.193594 Eh
Sum of electronic and thermal Energies -1893.169994 Eh
Sum of electronic and thermal Enthalpies -1893.169050 Eh
Sum of electronic and thermal Free Energies -1893.249420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5647 1.3853 -1.8097 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6492 -168.3756 -158.9681 15.7076 -6.4605 11.1598

Report data Creative Commons License
This HTML file Creative Commons License