GENERAL INFO

Title: 000075296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49185
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: -1112.92839677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7261 -1.4788 -1.3967 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7337 -85.4591 -103.6849 2.6367 -19.5530 -0.0365

JOB |

Energies

Energy Value Units
SCF Done: -1112.92839233 Eh
Zero-point correction 0.239859 Eh
Thermal correction to Energy 0.256026 Eh
Thermal correction to Enthalpy 0.256970 Eh
Thermal correction to Gibbs Free Energy 0.191284 Eh
Sum of electronic and zero-point Energies -1112.688533 Eh
Sum of electronic and thermal Energies -1112.672367 Eh
Sum of electronic and thermal Enthalpies -1112.671422 Eh
Sum of electronic and thermal Free Energies -1112.737109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6396 -0.6196 2.0114 2.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2823 -86.6434 -97.4720 -10.5194 -16.5165 -4.4051

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