GENERAL INFO

Title: 000199256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 O 3
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: -1112.95151970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1790 0.5224 2.6463 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2718 -105.2294 -98.5238 7.1847 -4.7075 8.3007

JOB |

Energies

Energy Value Units
SCF Done: -1112.95150543 Eh
Zero-point correction 0.240336 Eh
Thermal correction to Energy 0.256260 Eh
Thermal correction to Enthalpy 0.257205 Eh
Thermal correction to Gibbs Free Energy 0.195813 Eh
Sum of electronic and zero-point Energies -1112.711169 Eh
Sum of electronic and thermal Energies -1112.695245 Eh
Sum of electronic and thermal Enthalpies -1112.694301 Eh
Sum of electronic and thermal Free Energies -1112.755693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6634 -2.5800 -0.4621 2.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5924 -97.0989 -106.8077 0.2572 3.2757 9.2153

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