GENERAL INFO

Title: 000049833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 2 N 1 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: -2048.55996191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 1.8310 1.1283 2.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2074 -163.5769 -196.8221 -7.5789 11.1974 7.8086

JOB |

Energies

Energy Value Units
SCF Done: -2048.55993740 Eh
Zero-point correction 0.350528 Eh
Thermal correction to Energy 0.376995 Eh
Thermal correction to Enthalpy 0.377939 Eh
Thermal correction to Gibbs Free Energy 0.289787 Eh
Sum of electronic and zero-point Energies -2048.209409 Eh
Sum of electronic and thermal Energies -2048.182942 Eh
Sum of electronic and thermal Enthalpies -2048.181998 Eh
Sum of electronic and thermal Free Energies -2048.270150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8731 0.7523 1.9974 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5477 -180.0538 -174.6899 -17.0349 7.3853 15.3135

Report data Creative Commons License
This HTML file Creative Commons License