GENERAL INFO

Title: 000282244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2
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: -1538.41151169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6317 -134.2976 -114.1350 -15.2749 -8.0296 -14.3513

JOB |

Energies

Energy Value Units
SCF Done: -1538.41141659 Eh
Zero-point correction 0.272011 Eh
Thermal correction to Energy 0.289032 Eh
Thermal correction to Enthalpy 0.289976 Eh
Thermal correction to Gibbs Free Energy 0.222665 Eh
Sum of electronic and zero-point Energies -1538.139405 Eh
Sum of electronic and thermal Energies -1538.122385 Eh
Sum of electronic and thermal Enthalpies -1538.121441 Eh
Sum of electronic and thermal Free Energies -1538.188752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5151 -138.2785 -107.2765 -19.5867 3.0722 4.3856

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