GENERAL INFO

Title: 000138909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71698
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: -848.291265948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3876 -1.8328 0.0033 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1957 -73.6555 -77.3178 -0.7814 0.1390 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -848.291290565 Eh
Zero-point correction 0.199849 Eh
Thermal correction to Energy 0.211021 Eh
Thermal correction to Enthalpy 0.211965 Eh
Thermal correction to Gibbs Free Energy 0.163659 Eh
Sum of electronic and zero-point Energies -848.091442 Eh
Sum of electronic and thermal Energies -848.080270 Eh
Sum of electronic and thermal Enthalpies -848.079325 Eh
Sum of electronic and thermal Free Energies -848.127631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 -1.8659 0.0008 1.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0825 -72.6790 -77.3196 -0.3526 0.0030 0.0057

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