GENERAL INFO

Title: 000199353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Cl 1 N 1 O 1
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: -1518.64500605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 3.0512 0.3298 3.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5795 -173.5049 -162.7981 -13.3400 2.0236 8.5681

JOB |

Energies

Energy Value Units
SCF Done: -1518.64501752 Eh
Zero-point correction 0.434637 Eh
Thermal correction to Energy 0.460565 Eh
Thermal correction to Enthalpy 0.461510 Eh
Thermal correction to Gibbs Free Energy 0.373000 Eh
Sum of electronic and zero-point Energies -1518.210380 Eh
Sum of electronic and thermal Energies -1518.184452 Eh
Sum of electronic and thermal Enthalpies -1518.183508 Eh
Sum of electronic and thermal Free Energies -1518.272018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0898 -2.9720 0.8698 3.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6608 -169.8916 -160.2247 -14.9909 -0.8136 -6.0406

Report data Creative Commons License
This HTML file Creative Commons License