GENERAL INFO

Title: 000045500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 3 N 1 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: -2359.10782118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2297 1.5938 0.6318 3.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1354 -159.9614 -169.5365 5.4692 0.7309 1.3135

JOB |

Energies

Energy Value Units
SCF Done: -2359.10772858 Eh
Zero-point correction 0.374260 Eh
Thermal correction to Energy 0.400743 Eh
Thermal correction to Enthalpy 0.401687 Eh
Thermal correction to Gibbs Free Energy 0.314141 Eh
Sum of electronic and zero-point Energies -2358.733469 Eh
Sum of electronic and thermal Energies -2358.706986 Eh
Sum of electronic and thermal Enthalpies -2358.706042 Eh
Sum of electronic and thermal Free Energies -2358.793588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2309 1.6205 -0.5519 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4422 -159.8215 -169.4517 -4.5704 -0.2837 -1.7089

Report data Creative Commons License
This HTML file Creative Commons License