GENERAL INFO

Title: 000093700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64960
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: -848.312338150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 0.0714 2.2463 2.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8763 -66.8053 -77.5211 1.4661 6.8175 -2.2263

JOB |

Energies

Energy Value Units
SCF Done: -848.312291508 Eh
Zero-point correction 0.199454 Eh
Thermal correction to Energy 0.211419 Eh
Thermal correction to Enthalpy 0.212363 Eh
Thermal correction to Gibbs Free Energy 0.160784 Eh
Sum of electronic and zero-point Energies -848.112838 Eh
Sum of electronic and thermal Energies -848.100873 Eh
Sum of electronic and thermal Enthalpies -848.099929 Eh
Sum of electronic and thermal Free Energies -848.151507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 -0.1412 2.0699 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6864 -66.4927 -76.4090 1.0894 6.3726 -0.9748

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