GENERAL INFO

Title: 000288852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2
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: -1535.96161923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8799 -4.2562 0.7275 4.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7519 -123.7376 -106.1656 0.2221 7.8976 1.0735

JOB |

Energies

Energy Value Units
SCF Done: -1535.96166748 Eh
Zero-point correction 0.225504 Eh
Thermal correction to Energy 0.240869 Eh
Thermal correction to Enthalpy 0.241813 Eh
Thermal correction to Gibbs Free Energy 0.181295 Eh
Sum of electronic and zero-point Energies -1535.736164 Eh
Sum of electronic and thermal Energies -1535.720798 Eh
Sum of electronic and thermal Enthalpies -1535.719854 Eh
Sum of electronic and thermal Free Energies -1535.780372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0437 -4.2020 -0.8232 4.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9544 -120.5924 -107.6606 -0.7094 8.4699 -0.2459

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