GENERAL INFO

Title: 000266897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Cl
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: -851.875547318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3197 -0.1291 1.6728 2.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4810 -74.9824 -77.2255 1.7991 -4.9523 1.2032

JOB |

Energies

Energy Value Units
SCF Done: -851.875550230 Eh
Zero-point correction 0.271489 Eh
Thermal correction to Energy 0.283128 Eh
Thermal correction to Enthalpy 0.284072 Eh
Thermal correction to Gibbs Free Energy 0.234548 Eh
Sum of electronic and zero-point Energies -851.604062 Eh
Sum of electronic and thermal Energies -851.592423 Eh
Sum of electronic and thermal Enthalpies -851.591478 Eh
Sum of electronic and thermal Free Energies -851.641002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4466 0.0133 1.4867 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9915 -74.8302 -76.2590 1.1870 3.6833 -0.7785

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