GENERAL INFO

Title: 000272025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H23Cl2N
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: -2053.97565231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3597 0.1305 -0.0126 0.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8266 -186.9235 -208.2987 -0.4658 1.6468 -8.2385

JOB |

Energies

Energy Value Units
SCF Done: -2053.97548412 Eh
Zero-point correction 0.427336 Eh
Thermal correction to Energy 0.453757 Eh
Thermal correction to Enthalpy 0.454701 Eh
Thermal correction to Gibbs Free Energy 0.366578 Eh
Sum of electronic and zero-point Energies -2053.548148 Eh
Sum of electronic and thermal Energies -2053.521727 Eh
Sum of electronic and thermal Enthalpies -2053.520783 Eh
Sum of electronic and thermal Free Energies -2053.608906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3635 0.1148 -0.0356 0.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3696 -191.8288 -203.3050 0.2206 1.6482 -12.2506

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