GENERAL INFO

Title: 000147725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80663
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: -1266.97730673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1917 1.7861 -1.7260 2.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2179 -119.6511 -142.3415 8.6795 -9.2102 5.8128

JOB |

Energies

Energy Value Units
SCF Done: -1266.97735891 Eh
Zero-point correction 0.269383 Eh
Thermal correction to Energy 0.285023 Eh
Thermal correction to Enthalpy 0.285967 Eh
Thermal correction to Gibbs Free Energy 0.226083 Eh
Sum of electronic and zero-point Energies -1266.707976 Eh
Sum of electronic and thermal Energies -1266.692336 Eh
Sum of electronic and thermal Enthalpies -1266.691392 Eh
Sum of electronic and thermal Free Energies -1266.751276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4229 1.7232 -1.6113 2.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6900 -117.6667 -141.2073 8.5390 -9.2869 5.3564

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