GENERAL INFO

Title: 000056771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 Cl 1
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: -1266.96784589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 -2.0312 -1.4494 2.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5728 -125.6893 -140.5563 6.0248 2.0026 -6.4294

JOB |

Energies

Energy Value Units
SCF Done: -1266.96776623 Eh
Zero-point correction 0.269338 Eh
Thermal correction to Energy 0.284878 Eh
Thermal correction to Enthalpy 0.285822 Eh
Thermal correction to Gibbs Free Energy 0.226626 Eh
Sum of electronic and zero-point Energies -1266.698428 Eh
Sum of electronic and thermal Energies -1266.682888 Eh
Sum of electronic and thermal Enthalpies -1266.681944 Eh
Sum of electronic and thermal Free Energies -1266.741140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5407 -1.8367 1.3988 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3165 -122.6594 -140.1846 -6.9911 2.7476 5.8855

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