GENERAL INFO

Title: 000264457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Cl
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: -1228.87207774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7594 -0.0014 1.6760 1.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2458 -117.2218 -132.9939 -0.0186 3.3674 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1228.87205936 Eh
Zero-point correction 0.260575 Eh
Thermal correction to Energy 0.276502 Eh
Thermal correction to Enthalpy 0.277446 Eh
Thermal correction to Gibbs Free Energy 0.215695 Eh
Sum of electronic and zero-point Energies -1228.611484 Eh
Sum of electronic and thermal Energies -1228.595557 Eh
Sum of electronic and thermal Enthalpies -1228.594613 Eh
Sum of electronic and thermal Free Energies -1228.656364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6672 0.0002 -1.7143 1.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8712 -117.2217 -132.0035 0.0004 -4.7212 0.0002

Report data Creative Commons License
This HTML file Creative Commons License