GENERAL INFO

Title: 000182273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115021
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: -887.555482981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0493 -2.3452 -0.1401 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0405 -87.5191 -73.9909 8.4356 0.5075 -0.8047

JOB |

Energies

Energy Value Units
SCF Done: -887.555438756 Eh
Zero-point correction 0.228566 Eh
Thermal correction to Energy 0.241516 Eh
Thermal correction to Enthalpy 0.242460 Eh
Thermal correction to Gibbs Free Energy 0.186398 Eh
Sum of electronic and zero-point Energies -887.326873 Eh
Sum of electronic and thermal Energies -887.313923 Eh
Sum of electronic and thermal Enthalpies -887.312979 Eh
Sum of electronic and thermal Free Energies -887.369041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2135 -2.1953 0.0199 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0199 -85.4615 -73.9443 -7.6986 0.0747 0.1004

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