GENERAL INFO

Title: 000038147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 2 N 3 O 2
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: -2087.61661060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6942 -2.7729 0.0085 6.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7788 -179.2688 -188.1521 -8.6165 18.7372 -2.4285

JOB |

Energies

Energy Value Units
SCF Done: -2087.61657877 Eh
Zero-point correction 0.451151 Eh
Thermal correction to Energy 0.480894 Eh
Thermal correction to Enthalpy 0.481838 Eh
Thermal correction to Gibbs Free Energy 0.384789 Eh
Sum of electronic and zero-point Energies -2087.165427 Eh
Sum of electronic and thermal Energies -2087.135685 Eh
Sum of electronic and thermal Enthalpies -2087.134740 Eh
Sum of electronic and thermal Free Energies -2087.231790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6469 -2.8461 -0.3427 6.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.6046 -182.3580 -184.2014 7.2587 17.1583 4.0051

Report data Creative Commons License
This HTML file Creative Commons License