GENERAL INFO

Title: 000263672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15Cl
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: -849.396839079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0698 0.5710 1.8472 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5401 -74.5416 -76.8664 -1.4613 -7.1456 -3.2033

JOB |

Energies

Energy Value Units
SCF Done: -849.396781214 Eh
Zero-point correction 0.221201 Eh
Thermal correction to Energy 0.233524 Eh
Thermal correction to Enthalpy 0.234468 Eh
Thermal correction to Gibbs Free Energy 0.180104 Eh
Sum of electronic and zero-point Energies -849.175581 Eh
Sum of electronic and thermal Energies -849.163258 Eh
Sum of electronic and thermal Enthalpies -849.162313 Eh
Sum of electronic and thermal Free Energies -849.216677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4550 0.6614 1.7609 1.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4343 -74.3919 -73.3251 -2.6016 -7.4305 -1.9062

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