GENERAL INFO

Title: 000092090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 N 2 O 3
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: -1648.11674312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2910 -1.1555 -1.9629 3.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4040 -184.3541 -176.7481 -1.9466 1.3810 5.0751

JOB |

Energies

Energy Value Units
SCF Done: -1648.11668730 Eh
Zero-point correction 0.453817 Eh
Thermal correction to Energy 0.478701 Eh
Thermal correction to Enthalpy 0.479645 Eh
Thermal correction to Gibbs Free Energy 0.398939 Eh
Sum of electronic and zero-point Energies -1647.662870 Eh
Sum of electronic and thermal Energies -1647.637987 Eh
Sum of electronic and thermal Enthalpies -1647.637043 Eh
Sum of electronic and thermal Free Energies -1647.717748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3385 -1.1564 -1.9056 3.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7883 -184.0427 -176.5508 -0.2012 -0.2008 5.4593

Report data Creative Commons License
This HTML file Creative Commons License