GENERAL INFO

Title: 000055490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 2
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: -1533.64256759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0548 -1.4490 -0.0003 3.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0063 -101.8027 -122.7526 -5.4552 0.0004 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1533.64254598 Eh
Zero-point correction 0.184131 Eh
Thermal correction to Energy 0.197295 Eh
Thermal correction to Enthalpy 0.198239 Eh
Thermal correction to Gibbs Free Energy 0.143983 Eh
Sum of electronic and zero-point Energies -1533.458415 Eh
Sum of electronic and thermal Energies -1533.445251 Eh
Sum of electronic and thermal Enthalpies -1533.444307 Eh
Sum of electronic and thermal Free Energies -1533.498563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2024 1.0832 0.0003 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4826 -100.4255 -122.7508 2.8652 -0.0006 0.0009

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