GENERAL INFO

Title: 000111008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88706
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: -848.278644934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4690 0.6782 -0.7424 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4640 -70.4009 -71.9486 -3.9767 2.5012 0.3333

JOB |

Energies

Energy Value Units
SCF Done: -848.278626797 Eh
Zero-point correction 0.204217 Eh
Thermal correction to Energy 0.213100 Eh
Thermal correction to Enthalpy 0.214044 Eh
Thermal correction to Gibbs Free Energy 0.169980 Eh
Sum of electronic and zero-point Energies -848.074410 Eh
Sum of electronic and thermal Energies -848.065527 Eh
Sum of electronic and thermal Enthalpies -848.064583 Eh
Sum of electronic and thermal Free Energies -848.108646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5182 0.5486 -0.6822 2.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0267 -69.9031 -71.8297 -2.8576 1.8817 0.1501

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