GENERAL INFO

Title: 000232594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO
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: -884.190422394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6186 -1.5336 -0.9005 1.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6375 -75.7223 -70.2707 -4.0500 -2.7354 4.8256

JOB |

Energies

Energy Value Units
SCF Done: -884.190384034 Eh
Zero-point correction 0.176307 Eh
Thermal correction to Energy 0.187218 Eh
Thermal correction to Enthalpy 0.188162 Eh
Thermal correction to Gibbs Free Energy 0.138501 Eh
Sum of electronic and zero-point Energies -884.014077 Eh
Sum of electronic and thermal Energies -884.003166 Eh
Sum of electronic and thermal Enthalpies -884.002222 Eh
Sum of electronic and thermal Free Energies -884.051883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6888 0.2168 1.7391 1.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8988 -76.6970 -68.3642 2.3774 4.7510 -1.6513

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