GENERAL INFO

Title: 000068768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 3 O 4
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: -1698.83610287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5268 5.1734 -2.9543 6.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4868 -165.6838 -158.1581 33.1228 -12.3048 -9.0788

JOB |

Energies

Energy Value Units
SCF Done: -1698.83603996 Eh
Zero-point correction 0.392374 Eh
Thermal correction to Energy 0.418516 Eh
Thermal correction to Enthalpy 0.419460 Eh
Thermal correction to Gibbs Free Energy 0.333228 Eh
Sum of electronic and zero-point Energies -1698.443666 Eh
Sum of electronic and thermal Energies -1698.417524 Eh
Sum of electronic and thermal Enthalpies -1698.416580 Eh
Sum of electronic and thermal Free Energies -1698.502812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7452 5.8759 0.4986 6.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4896 -152.0306 -170.4337 30.7235 7.6247 -11.0175

Report data Creative Commons License
This HTML file Creative Commons License