GENERAL INFO

Title: 000246772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151450
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: -884.198574061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2753 1.1811 0.0651 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5108 -71.2406 -75.0847 8.2298 0.2933 0.2328

JOB |

Energies

Energy Value Units
SCF Done: -884.198597881 Eh
Zero-point correction 0.174363 Eh
Thermal correction to Energy 0.186466 Eh
Thermal correction to Enthalpy 0.187410 Eh
Thermal correction to Gibbs Free Energy 0.136009 Eh
Sum of electronic and zero-point Energies -884.024235 Eh
Sum of electronic and thermal Energies -884.012132 Eh
Sum of electronic and thermal Enthalpies -884.011188 Eh
Sum of electronic and thermal Free Energies -884.062589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0602 -1.5268 0.0030 2.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1221 -68.8824 -75.0947 8.7316 -0.0047 0.0024

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