GENERAL INFO

Title: 000137700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -809.058661916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5809 0.0006 -1.5332 3.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8635 -59.6598 -69.6822 -0.0019 7.4230 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -809.058672715 Eh
Zero-point correction 0.171206 Eh
Thermal correction to Energy 0.180363 Eh
Thermal correction to Enthalpy 0.181307 Eh
Thermal correction to Gibbs Free Energy 0.135733 Eh
Sum of electronic and zero-point Energies -808.887467 Eh
Sum of electronic and thermal Energies -808.878309 Eh
Sum of electronic and thermal Enthalpies -808.877365 Eh
Sum of electronic and thermal Free Energies -808.922939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6788 0.0003 1.3549 3.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7514 -59.6595 -68.4819 0.0003 6.5411 0.0000

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