GENERAL INFO

Title: 000220280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO
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: -962.685579353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0351 2.9945 0.1084 3.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3247 -79.5778 -88.7915 11.6474 1.7002 1.3046

JOB |

Energies

Energy Value Units
SCF Done: -962.685550600 Eh
Zero-point correction 0.230767 Eh
Thermal correction to Energy 0.244777 Eh
Thermal correction to Enthalpy 0.245722 Eh
Thermal correction to Gibbs Free Energy 0.190302 Eh
Sum of electronic and zero-point Energies -962.454783 Eh
Sum of electronic and thermal Energies -962.440773 Eh
Sum of electronic and thermal Enthalpies -962.439829 Eh
Sum of electronic and thermal Free Energies -962.495248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3642 2.7431 0.0810 3.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0726 -76.1067 -88.8182 9.7380 1.4556 1.3638

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