GENERAL INFO

Title: 000261571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31Cl2NO2
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: -2018.72133532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2559 -1.9773 -3.0848 3.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7692 -168.7443 -203.7123 -22.2678 21.5020 -4.2000

JOB |

Energies

Energy Value Units
SCF Done: -2018.72141995 Eh
Zero-point correction 0.494244 Eh
Thermal correction to Energy 0.522435 Eh
Thermal correction to Enthalpy 0.523380 Eh
Thermal correction to Gibbs Free Energy 0.433433 Eh
Sum of electronic and zero-point Energies -2018.227176 Eh
Sum of electronic and thermal Energies -2018.198985 Eh
Sum of electronic and thermal Enthalpies -2018.198040 Eh
Sum of electronic and thermal Free Energies -2018.287987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1961 -3.2395 1.7529 3.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5098 -179.8726 -188.7991 6.0424 29.6850 17.5389

Report data Creative Commons License
This HTML file Creative Commons License