GENERAL INFO

Title: 000181289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -887.554938161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0872 0.0371 2.2692 3.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2133 -74.8347 -86.3183 -0.1222 -8.0813 -0.2271

JOB |

Energies

Energy Value Units
SCF Done: -887.554901119 Eh
Zero-point correction 0.228381 Eh
Thermal correction to Energy 0.241125 Eh
Thermal correction to Enthalpy 0.242069 Eh
Thermal correction to Gibbs Free Energy 0.187812 Eh
Sum of electronic and zero-point Energies -887.326520 Eh
Sum of electronic and thermal Energies -887.313776 Eh
Sum of electronic and thermal Enthalpies -887.312832 Eh
Sum of electronic and thermal Free Energies -887.367089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2602 -2.0971 0.0470 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0522 -84.2291 -74.8346 7.2775 -0.1597 0.2379

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