GENERAL INFO

Title: 000045509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 1 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: -1518.87154778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 2.3289 0.6406 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3532 -152.5012 -153.9572 8.2640 11.5541 -3.7368

JOB |

Energies

Energy Value Units
SCF Done: -1518.87153890 Eh
Zero-point correction 0.449674 Eh
Thermal correction to Energy 0.476255 Eh
Thermal correction to Enthalpy 0.477199 Eh
Thermal correction to Gibbs Free Energy 0.389280 Eh
Sum of electronic and zero-point Energies -1518.421865 Eh
Sum of electronic and thermal Energies -1518.395284 Eh
Sum of electronic and thermal Enthalpies -1518.394340 Eh
Sum of electronic and thermal Free Energies -1518.482259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2117 2.2795 0.8342 4.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8836 -151.2631 -154.6118 6.1480 11.8353 -3.3260

Report data Creative Commons License
This HTML file Creative Commons License