GENERAL INFO

Title: 000170499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102376
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: -848.311461792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7522 0.8047 -1.7648 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6650 -69.9031 -76.1505 5.4800 -5.5552 3.6202

JOB |

Energies

Energy Value Units
SCF Done: -848.311484692 Eh
Zero-point correction 0.199781 Eh
Thermal correction to Energy 0.211600 Eh
Thermal correction to Enthalpy 0.212544 Eh
Thermal correction to Gibbs Free Energy 0.161919 Eh
Sum of electronic and zero-point Energies -848.111704 Eh
Sum of electronic and thermal Energies -848.099884 Eh
Sum of electronic and thermal Enthalpies -848.098940 Eh
Sum of electronic and thermal Free Energies -848.149566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9775 0.5455 1.6194 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0024 -68.0606 -74.9659 -4.5326 -5.2956 -2.2727

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