GENERAL INFO

Title: 000152291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -1113.52435854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3566 -1.5643 -1.6772 2.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8798 -101.9820 -117.7715 4.0544 1.7597 -8.7781

JOB |

Energies

Energy Value Units
SCF Done: -1113.52434098 Eh
Zero-point correction 0.222081 Eh
Thermal correction to Energy 0.235283 Eh
Thermal correction to Enthalpy 0.236227 Eh
Thermal correction to Gibbs Free Energy 0.181732 Eh
Sum of electronic and zero-point Energies -1113.302260 Eh
Sum of electronic and thermal Energies -1113.289058 Eh
Sum of electronic and thermal Enthalpies -1113.288114 Eh
Sum of electronic and thermal Free Energies -1113.342609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1408 -0.1963 -1.5741 2.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8578 -93.5138 -116.6750 2.0969 -8.1950 3.5906

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