GENERAL INFO

Title: 000120979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 2 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: -1571.75727140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6572 1.0250 -0.1069 1.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2473 -158.7583 -160.6436 2.2077 1.9866 6.2279

JOB |

Energies

Energy Value Units
SCF Done: -1571.75724682 Eh
Zero-point correction 0.423052 Eh
Thermal correction to Energy 0.448626 Eh
Thermal correction to Enthalpy 0.449570 Eh
Thermal correction to Gibbs Free Energy 0.363703 Eh
Sum of electronic and zero-point Energies -1571.334195 Eh
Sum of electronic and thermal Energies -1571.308621 Eh
Sum of electronic and thermal Enthalpies -1571.307676 Eh
Sum of electronic and thermal Free Energies -1571.393544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6738 -0.9861 -0.1891 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9079 -157.6221 -161.6976 0.8232 -1.9463 -6.0067

Report data Creative Commons License
This HTML file Creative Commons License