GENERAL INFO

Title: 000275887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2
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: -1534.79256621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.9056 0.0001 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5997 -126.4589 -104.6781 0.0022 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1534.79256621 Eh
Zero-point correction 0.206408 Eh
Thermal correction to Energy 0.220002 Eh
Thermal correction to Enthalpy 0.220946 Eh
Thermal correction to Gibbs Free Energy 0.165557 Eh
Sum of electronic and zero-point Energies -1534.586158 Eh
Sum of electronic and thermal Energies -1534.572565 Eh
Sum of electronic and thermal Enthalpies -1534.571621 Eh
Sum of electronic and thermal Free Energies -1534.627009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.9056 -0.0001 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5996 -123.8719 -104.6781 -0.0028 0.0001 -0.0003

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