GENERAL INFO

Title: 000017532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 3
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: -1919.27914433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6837 -0.4948 0.2557 1.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5590 -130.0017 -111.0452 5.7816 -4.2983 -1.3766

JOB |

Energies

Energy Value Units
SCF Done: -1919.27912250 Eh
Zero-point correction 0.205822 Eh
Thermal correction to Energy 0.221446 Eh
Thermal correction to Enthalpy 0.222390 Eh
Thermal correction to Gibbs Free Energy 0.159474 Eh
Sum of electronic and zero-point Energies -1919.073301 Eh
Sum of electronic and thermal Energies -1919.057677 Eh
Sum of electronic and thermal Enthalpies -1919.056732 Eh
Sum of electronic and thermal Free Energies -1919.119648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6779 0.5099 0.2657 1.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4586 -129.9034 -111.0386 5.3535 5.0972 0.2118

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