GENERAL INFO

Title: 000221154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl
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: -809.057396570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6463 -0.0002 -1.7488 2.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8812 -59.5519 -69.8444 -0.0014 -6.2946 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -809.057392172 Eh
Zero-point correction 0.172376 Eh
Thermal correction to Energy 0.182569 Eh
Thermal correction to Enthalpy 0.183513 Eh
Thermal correction to Gibbs Free Energy 0.136391 Eh
Sum of electronic and zero-point Energies -808.885016 Eh
Sum of electronic and thermal Energies -808.874824 Eh
Sum of electronic and thermal Enthalpies -808.873879 Eh
Sum of electronic and thermal Free Energies -808.921001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7899 0.0000 1.6018 2.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4821 -59.5516 -68.6067 0.0000 -5.4481 0.0000

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