GENERAL INFO

Title: 000074916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -848.304309139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5860 0.6225 1.7383 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4310 -68.6040 -76.7242 -2.3886 -8.2781 -2.4676

JOB |

Energies

Energy Value Units
SCF Done: -848.304321867 Eh
Zero-point correction 0.200252 Eh
Thermal correction to Energy 0.211848 Eh
Thermal correction to Enthalpy 0.212792 Eh
Thermal correction to Gibbs Free Energy 0.160887 Eh
Sum of electronic and zero-point Energies -848.104070 Eh
Sum of electronic and thermal Energies -848.092474 Eh
Sum of electronic and thermal Enthalpies -848.091530 Eh
Sum of electronic and thermal Free Energies -848.143435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6918 1.0830 1.2956 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5495 -70.6122 -73.3472 -4.3786 -6.2457 -3.8411

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