GENERAL INFO

Title: 000138615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -883.977647133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2803 1.7015 -0.0001 1.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7103 -72.0368 -82.0152 -3.1544 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -883.977596655 Eh
Zero-point correction 0.162717 Eh
Thermal correction to Energy 0.172679 Eh
Thermal correction to Enthalpy 0.173623 Eh
Thermal correction to Gibbs Free Energy 0.127120 Eh
Sum of electronic and zero-point Energies -883.814880 Eh
Sum of electronic and thermal Energies -883.804917 Eh
Sum of electronic and thermal Enthalpies -883.803973 Eh
Sum of electronic and thermal Free Energies -883.850476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5667 1.6289 0.0001 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6565 -70.0952 -82.0132 3.4793 0.0008 0.0005

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