GENERAL INFO

Title: 000286534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl2
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: -1653.74356108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -4.3133 0.7618 4.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3848 -138.1857 -140.8959 0.0295 0.0638 3.4268

JOB |

Energies

Energy Value Units
SCF Done: -1653.74356215 Eh
Zero-point correction 0.309561 Eh
Thermal correction to Energy 0.329065 Eh
Thermal correction to Enthalpy 0.330010 Eh
Thermal correction to Gibbs Free Energy 0.262127 Eh
Sum of electronic and zero-point Energies -1653.434001 Eh
Sum of electronic and thermal Energies -1653.414497 Eh
Sum of electronic and thermal Enthalpies -1653.413553 Eh
Sum of electronic and thermal Free Energies -1653.481435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -4.3270 0.6808 4.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3852 -135.4448 -140.7112 -0.0049 0.0014 3.0717

Report data Creative Commons License
This HTML file Creative Commons License