GENERAL INFO

Title: 000114665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 5 N 1 O 4
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: -3427.00644657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9191 0.4970 2.6365 3.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8890 -203.8787 -210.5078 -3.0839 4.1425 -2.9279

JOB |

Energies

Energy Value Units
SCF Done: -3427.00634024 Eh
Zero-point correction 0.340049 Eh
Thermal correction to Energy 0.370540 Eh
Thermal correction to Enthalpy 0.371485 Eh
Thermal correction to Gibbs Free Energy 0.272666 Eh
Sum of electronic and zero-point Energies -3426.666292 Eh
Sum of electronic and thermal Energies -3426.635800 Eh
Sum of electronic and thermal Enthalpies -3426.634856 Eh
Sum of electronic and thermal Free Energies -3426.733675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1560 1.3944 2.0698 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5953 -205.6228 -208.6693 -6.4767 -2.3215 -3.2049

Report data Creative Commons License
This HTML file Creative Commons License