GENERAL INFO

Title: 000248021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClO2
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: -1186.47885858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4620 3.9355 0.3838 5.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5245 -109.3897 -115.1515 -9.2360 -0.9884 -0.1853

JOB |

Energies

Energy Value Units
SCF Done: -1186.47886982 Eh
Zero-point correction 0.194232 Eh
Thermal correction to Energy 0.208310 Eh
Thermal correction to Enthalpy 0.209254 Eh
Thermal correction to Gibbs Free Energy 0.151332 Eh
Sum of electronic and zero-point Energies -1186.284638 Eh
Sum of electronic and thermal Energies -1186.270560 Eh
Sum of electronic and thermal Enthalpies -1186.269616 Eh
Sum of electronic and thermal Free Energies -1186.327538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3842 -4.0401 0.0594 5.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5173 -109.9718 -115.0744 -7.5422 -0.0077 0.6468

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