GENERAL INFO

Title: 000161680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -849.448827445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7648 2.0750 -0.7336 2.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4353 -74.3585 -73.8469 5.8707 -2.9120 2.0940

JOB |

Energies

Energy Value Units
SCF Done: -849.448812487 Eh
Zero-point correction 0.223056 Eh
Thermal correction to Energy 0.234144 Eh
Thermal correction to Enthalpy 0.235088 Eh
Thermal correction to Gibbs Free Energy 0.186446 Eh
Sum of electronic and zero-point Energies -849.225756 Eh
Sum of electronic and thermal Energies -849.214668 Eh
Sum of electronic and thermal Enthalpies -849.213724 Eh
Sum of electronic and thermal Free Energies -849.262366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1098 -1.8189 -0.4471 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1921 -72.4163 -73.2156 4.4263 2.1313 -1.2493

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