GENERAL INFO

Title: 000064801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 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: -883.004191206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6943 -0.0256 0.2955 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0101 -64.5947 -77.1801 0.0896 -2.4227 0.7556

JOB |

Energies

Energy Value Units
SCF Done: -883.004210507 Eh
Zero-point correction 0.154282 Eh
Thermal correction to Energy 0.164798 Eh
Thermal correction to Enthalpy 0.165742 Eh
Thermal correction to Gibbs Free Energy 0.115152 Eh
Sum of electronic and zero-point Energies -882.849928 Eh
Sum of electronic and thermal Energies -882.839412 Eh
Sum of electronic and thermal Enthalpies -882.838468 Eh
Sum of electronic and thermal Free Energies -882.889059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6569 -0.5961 0.0877 3.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5518 -76.7384 -64.8610 1.4486 -0.2761 1.9466

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