GENERAL INFO

Title: 000095722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1190.83719213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0715 2.1608 -1.5877 2.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4686 -114.6462 -130.8377 -6.2861 4.2481 7.8759

JOB |

Energies

Energy Value Units
SCF Done: -1190.83716868 Eh
Zero-point correction 0.256562 Eh
Thermal correction to Energy 0.271563 Eh
Thermal correction to Enthalpy 0.272507 Eh
Thermal correction to Gibbs Free Energy 0.213500 Eh
Sum of electronic and zero-point Energies -1190.580607 Eh
Sum of electronic and thermal Energies -1190.565606 Eh
Sum of electronic and thermal Enthalpies -1190.564662 Eh
Sum of electronic and thermal Free Energies -1190.623669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3687 -2.0726 -1.4732 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8533 -112.5165 -129.8440 -6.9689 -4.9472 -7.4366

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