GENERAL INFO

Title: 000097581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62951
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: -1113.54762752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9482 1.2988 -1.7642 2.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4766 -97.3071 -118.0022 -6.7462 9.4715 3.6763

JOB |

Energies

Energy Value Units
SCF Done: -1113.54764013 Eh
Zero-point correction 0.223072 Eh
Thermal correction to Energy 0.235964 Eh
Thermal correction to Enthalpy 0.236908 Eh
Thermal correction to Gibbs Free Energy 0.183254 Eh
Sum of electronic and zero-point Energies -1113.324568 Eh
Sum of electronic and thermal Energies -1113.311676 Eh
Sum of electronic and thermal Enthalpies -1113.310732 Eh
Sum of electronic and thermal Free Energies -1113.364386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1861 1.0763 -1.6297 2.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4442 -95.4932 -116.7566 -5.4760 9.3805 2.7498

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