GENERAL INFO

Title: 000221983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130318
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: -962.690306145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2718 -1.3179 -1.8963 4.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0255 -82.5942 -83.3104 2.5769 2.2737 -3.4057

JOB |

Energies

Energy Value Units
SCF Done: -962.690394720 Eh
Zero-point correction 0.231110 Eh
Thermal correction to Energy 0.245016 Eh
Thermal correction to Enthalpy 0.245961 Eh
Thermal correction to Gibbs Free Energy 0.189889 Eh
Sum of electronic and zero-point Energies -962.459285 Eh
Sum of electronic and thermal Energies -962.445378 Eh
Sum of electronic and thermal Enthalpies -962.444434 Eh
Sum of electronic and thermal Free Energies -962.500505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3356 -2.2148 0.0691 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0434 -85.8418 -80.1596 3.9851 -2.1550 1.8219

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