GENERAL INFO

Title: 000068191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40585
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: -848.296413180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1380 -2.1474 -1.1598 2.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2989 -81.3164 -68.1546 5.7458 2.9638 -2.9518

JOB |

Energies

Energy Value Units
SCF Done: -848.296411679 Eh
Zero-point correction 0.200561 Eh
Thermal correction to Energy 0.211631 Eh
Thermal correction to Enthalpy 0.212575 Eh
Thermal correction to Gibbs Free Energy 0.163293 Eh
Sum of electronic and zero-point Energies -848.095850 Eh
Sum of electronic and thermal Energies -848.084780 Eh
Sum of electronic and thermal Enthalpies -848.083836 Eh
Sum of electronic and thermal Free Energies -848.133119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2137 2.4006 -0.4090 2.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2801 -78.8658 -67.7181 7.1932 -0.5696 -1.8359

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