GENERAL INFO

Title: 000096628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1037.41150180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8387 -1.2659 -1.6840 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4327 -90.5155 -106.3711 -6.4846 -5.4843 -7.3071

JOB |

Energies

Energy Value Units
SCF Done: -1037.41151424 Eh
Zero-point correction 0.210424 Eh
Thermal correction to Energy 0.222664 Eh
Thermal correction to Enthalpy 0.223608 Eh
Thermal correction to Gibbs Free Energy 0.171210 Eh
Sum of electronic and zero-point Energies -1037.201090 Eh
Sum of electronic and thermal Energies -1037.188850 Eh
Sum of electronic and thermal Enthalpies -1037.187906 Eh
Sum of electronic and thermal Free Energies -1037.240304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2099 0.6758 1.5740 2.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2274 -86.8183 -105.3256 4.8178 7.1586 -5.0812

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