GENERAL INFO

Title: 000056769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36271
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: -1266.97758136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4648 -1.7199 -1.6960 2.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3147 -122.9387 -142.1303 -7.5698 -4.9032 -9.1438

JOB |

Energies

Energy Value Units
SCF Done: -1266.97750706 Eh
Zero-point correction 0.269249 Eh
Thermal correction to Energy 0.284906 Eh
Thermal correction to Enthalpy 0.285850 Eh
Thermal correction to Gibbs Free Energy 0.226001 Eh
Sum of electronic and zero-point Energies -1266.708259 Eh
Sum of electronic and thermal Energies -1266.692601 Eh
Sum of electronic and thermal Enthalpies -1266.691657 Eh
Sum of electronic and thermal Free Energies -1266.751506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8403 1.4336 -1.5942 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1727 -119.4575 -141.0081 -7.9505 6.5739 7.9700

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