GENERAL INFO

Title: 000262151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28ClNO
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: -1481.78397519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0421 -3.2387 0.0148 3.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7479 -167.6099 -157.2109 11.3317 2.2018 2.4569

JOB |

Energies

Energy Value Units
SCF Done: -1481.78384749 Eh
Zero-point correction 0.454877 Eh
Thermal correction to Energy 0.477910 Eh
Thermal correction to Enthalpy 0.478854 Eh
Thermal correction to Gibbs Free Energy 0.400493 Eh
Sum of electronic and zero-point Energies -1481.328971 Eh
Sum of electronic and thermal Energies -1481.305938 Eh
Sum of electronic and thermal Enthalpies -1481.304993 Eh
Sum of electronic and thermal Free Energies -1481.383355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5988 2.9919 0.2567 3.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7368 -161.6379 -157.7209 11.2664 -0.7948 -3.2151

Report data Creative Commons License
This HTML file Creative Commons License