GENERAL INFO

Title: 000069989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49475
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: -809.058791802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3320 -0.4979 -1.6685 2.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8767 -61.0757 -70.0574 -1.4750 -7.2388 -1.7200

JOB |

Energies

Energy Value Units
SCF Done: -809.058780619 Eh
Zero-point correction 0.171650 Eh
Thermal correction to Energy 0.181379 Eh
Thermal correction to Enthalpy 0.182323 Eh
Thermal correction to Gibbs Free Energy 0.135961 Eh
Sum of electronic and zero-point Energies -808.887131 Eh
Sum of electronic and thermal Energies -808.877402 Eh
Sum of electronic and thermal Enthalpies -808.876458 Eh
Sum of electronic and thermal Free Energies -808.922820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4436 0.4553 1.5139 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9247 -61.0325 -68.8546 1.2697 6.4678 -1.4727

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