GENERAL INFO

Title: 000097779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -844.932825704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2620 -2.1689 1.6718 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9647 -64.4587 -70.3093 5.3146 -0.6806 -0.4706

JOB |

Energies

Energy Value Units
SCF Done: -844.932843211 Eh
Zero-point correction 0.147970 Eh
Thermal correction to Energy 0.157816 Eh
Thermal correction to Enthalpy 0.158761 Eh
Thermal correction to Gibbs Free Energy 0.112023 Eh
Sum of electronic and zero-point Energies -844.784873 Eh
Sum of electronic and thermal Energies -844.775027 Eh
Sum of electronic and thermal Enthalpies -844.774083 Eh
Sum of electronic and thermal Free Energies -844.820820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7902 1.8834 0.4759 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3217 -61.3571 -69.9464 5.1610 -0.0918 -1.1810

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