GENERAL INFO

Title: 000096479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 O 1
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: -962.688264691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5604 2.8582 -1.2254 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8113 -81.3158 -88.3503 -10.9423 9.2862 1.9525

JOB |

Energies

Energy Value Units
SCF Done: -962.688268493 Eh
Zero-point correction 0.232463 Eh
Thermal correction to Energy 0.246536 Eh
Thermal correction to Enthalpy 0.247481 Eh
Thermal correction to Gibbs Free Energy 0.188445 Eh
Sum of electronic and zero-point Energies -962.455805 Eh
Sum of electronic and thermal Energies -962.441732 Eh
Sum of electronic and thermal Enthalpies -962.440788 Eh
Sum of electronic and thermal Free Energies -962.499824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6275 2.8527 1.2055 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6858 -80.7657 -87.6134 9.0784 8.4559 -1.1247

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