GENERAL INFO

Title: 000224636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl3N2O
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: -2410.62771498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3458 -0.7272 3.5642 3.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0378 -193.1872 -179.1932 -1.5380 10.4937 -1.8338

JOB |

Energies

Energy Value Units
SCF Done: -2410.62773050 Eh
Zero-point correction 0.310214 Eh
Thermal correction to Energy 0.334419 Eh
Thermal correction to Enthalpy 0.335363 Eh
Thermal correction to Gibbs Free Energy 0.251581 Eh
Sum of electronic and zero-point Energies -2410.317517 Eh
Sum of electronic and thermal Energies -2410.293312 Eh
Sum of electronic and thermal Enthalpies -2410.292367 Eh
Sum of electronic and thermal Free Energies -2410.376150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3308 -0.9105 3.5231 3.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0932 -192.3128 -179.7375 -2.1653 10.6059 -3.7348

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