GENERAL INFO

Title: 000268477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18Cl3NO4
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: -2621.24203742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4153 0.1766 -2.5817 2.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1990 -192.3333 -199.7607 2.2282 8.8921 2.9678

JOB |

Energies

Energy Value Units
SCF Done: -2621.24202084 Eh
Zero-point correction 0.356084 Eh
Thermal correction to Energy 0.384990 Eh
Thermal correction to Enthalpy 0.385935 Eh
Thermal correction to Gibbs Free Energy 0.288738 Eh
Sum of electronic and zero-point Energies -2620.885937 Eh
Sum of electronic and thermal Energies -2620.857030 Eh
Sum of electronic and thermal Enthalpies -2620.856086 Eh
Sum of electronic and thermal Free Energies -2620.953283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5051 1.3765 -2.1312 2.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9570 -193.8928 -199.3043 9.2671 -6.3507 3.2887

Report data Creative Commons License
This HTML file Creative Commons License