GENERAL INFO

Title: 000076379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 3 O 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: -2185.88808653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4691 1.7373 0.6239 1.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3508 -168.0057 -147.4945 3.7224 3.8332 0.8326

JOB |

Energies

Energy Value Units
SCF Done: -2185.88809162 Eh
Zero-point correction 0.259379 Eh
Thermal correction to Energy 0.279809 Eh
Thermal correction to Enthalpy 0.280753 Eh
Thermal correction to Gibbs Free Energy 0.207304 Eh
Sum of electronic and zero-point Energies -2185.628713 Eh
Sum of electronic and thermal Energies -2185.608283 Eh
Sum of electronic and thermal Enthalpies -2185.607339 Eh
Sum of electronic and thermal Free Energies -2185.680788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0679 -1.3399 0.8318 1.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6224 -163.3964 -146.5589 0.1742 -1.4667 -1.1928

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