GENERAL INFO

Title: 000236016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl2
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: -1689.41632385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5714 1.7583 0.0899 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8539 -140.9524 -138.8595 -7.2818 -2.1408 1.9215

JOB |

Energies

Energy Value Units
SCF Done: -1689.41637223 Eh
Zero-point correction 0.271253 Eh
Thermal correction to Energy 0.289926 Eh
Thermal correction to Enthalpy 0.290870 Eh
Thermal correction to Gibbs Free Energy 0.221580 Eh
Sum of electronic and zero-point Energies -1689.145119 Eh
Sum of electronic and thermal Energies -1689.126447 Eh
Sum of electronic and thermal Enthalpies -1689.125502 Eh
Sum of electronic and thermal Free Energies -1689.194792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3510 -1.9348 0.0216 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7931 -137.9995 -139.1368 6.9519 2.1315 1.9656

Report data Creative Commons License
This HTML file Creative Commons License