GENERAL INFO

Title: 000050197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33011
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: -1533.67056505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5107 2.2226 0.0001 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9962 -105.7516 -122.6351 4.0446 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1533.67071598 Eh
Zero-point correction 0.184842 Eh
Thermal correction to Energy 0.197747 Eh
Thermal correction to Enthalpy 0.198692 Eh
Thermal correction to Gibbs Free Energy 0.145160 Eh
Sum of electronic and zero-point Energies -1533.485874 Eh
Sum of electronic and thermal Energies -1533.472969 Eh
Sum of electronic and thermal Enthalpies -1533.472024 Eh
Sum of electronic and thermal Free Energies -1533.525556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2400 2.3841 0.0001 2.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3889 -103.4980 -122.6391 3.5080 0.0001 0.0005

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