GENERAL INFO

Title: 000233662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.64933142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4969 -0.4424 -1.6599 3.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7544 -91.5360 -87.1549 0.0139 -1.3667 1.4511

JOB |

Energies

Energy Value Units
SCF Done: -1036.64934378 Eh
Zero-point correction 0.212707 Eh
Thermal correction to Energy 0.227210 Eh
Thermal correction to Enthalpy 0.228154 Eh
Thermal correction to Gibbs Free Energy 0.169176 Eh
Sum of electronic and zero-point Energies -1036.436637 Eh
Sum of electronic and thermal Energies -1036.422134 Eh
Sum of electronic and thermal Enthalpies -1036.421190 Eh
Sum of electronic and thermal Free Energies -1036.480168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4477 1.7865 0.0527 3.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3754 -86.7202 -91.9438 -1.6578 0.3154 0.3444

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