GENERAL INFO

Title: 000282387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26Cl2N2O
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: -2185.56440938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1536 -2.2755 0.6060 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7927 -201.9201 -210.9985 -1.5620 -0.7412 -12.5522

JOB |

Energies

Energy Value Units
SCF Done: -2185.56446099 Eh
Zero-point correction 0.469677 Eh
Thermal correction to Energy 0.498871 Eh
Thermal correction to Enthalpy 0.499815 Eh
Thermal correction to Gibbs Free Energy 0.404913 Eh
Sum of electronic and zero-point Energies -2185.094784 Eh
Sum of electronic and thermal Energies -2185.065590 Eh
Sum of electronic and thermal Enthalpies -2185.064646 Eh
Sum of electronic and thermal Free Energies -2185.159548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1429 1.9356 1.3420 2.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5851 -210.8962 -201.9889 -3.0678 -0.7410 12.5739

Report data Creative Commons License
This HTML file Creative Commons License