GENERAL INFO

Title: 000252563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159122
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: -884.170385659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8423 0.0023 -1.9631 3.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0413 -65.3045 -74.9497 -0.0003 2.3376 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -884.170378724 Eh
Zero-point correction 0.175754 Eh
Thermal correction to Energy 0.186215 Eh
Thermal correction to Enthalpy 0.187159 Eh
Thermal correction to Gibbs Free Energy 0.138574 Eh
Sum of electronic and zero-point Energies -883.994625 Eh
Sum of electronic and thermal Energies -883.984164 Eh
Sum of electronic and thermal Enthalpies -883.983220 Eh
Sum of electronic and thermal Free Energies -884.031805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9195 0.0033 -1.8458 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2775 -65.3048 -74.8283 -0.0031 2.9945 0.0120

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