GENERAL INFO

Title: 000034746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26978
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: -1266.97775446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7188 1.9922 1.7004 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5152 -125.8357 -142.0594 -2.3516 0.5460 -10.0878

JOB |

Energies

Energy Value Units
SCF Done: -1266.97761792 Eh
Zero-point correction 0.269375 Eh
Thermal correction to Energy 0.285027 Eh
Thermal correction to Enthalpy 0.285971 Eh
Thermal correction to Gibbs Free Energy 0.226186 Eh
Sum of electronic and zero-point Energies -1266.708243 Eh
Sum of electronic and thermal Energies -1266.692591 Eh
Sum of electronic and thermal Enthalpies -1266.691647 Eh
Sum of electronic and thermal Free Energies -1266.751432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 -2.0296 -1.6032 2.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7007 -125.2252 -140.9773 2.8217 0.0120 -10.1556

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