GENERAL INFO

Title: 000073843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43066
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: -809.053088269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3348 -0.0007 -1.9606 3.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5278 -61.1656 -72.1486 -0.0032 -7.6520 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -809.053099224 Eh
Zero-point correction 0.172703 Eh
Thermal correction to Energy 0.182872 Eh
Thermal correction to Enthalpy 0.183816 Eh
Thermal correction to Gibbs Free Energy 0.135014 Eh
Sum of electronic and zero-point Energies -808.880396 Eh
Sum of electronic and thermal Energies -808.870227 Eh
Sum of electronic and thermal Enthalpies -808.869283 Eh
Sum of electronic and thermal Free Energies -808.918086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4780 0.0015 -1.7756 3.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8613 -61.1658 -70.4134 -0.0061 6.7943 0.0077

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