GENERAL INFO

Title: 000143980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -886.317622405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6043 -0.0531 -0.1392 2.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4827 -79.4171 -75.3850 0.9313 -0.6962 4.1579

JOB |

Energies

Energy Value Units
SCF Done: -886.317630888 Eh
Zero-point correction 0.205567 Eh
Thermal correction to Energy 0.217360 Eh
Thermal correction to Enthalpy 0.218304 Eh
Thermal correction to Gibbs Free Energy 0.166951 Eh
Sum of electronic and zero-point Energies -886.112064 Eh
Sum of electronic and thermal Energies -886.100271 Eh
Sum of electronic and thermal Enthalpies -886.099327 Eh
Sum of electronic and thermal Free Energies -886.150680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6035 -0.0683 -0.1480 2.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7382 -79.6283 -75.1794 0.8575 -0.6451 4.0609

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