GENERAL INFO

Title: 000179141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1039.94952338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2107 -1.5636 1.2373 5.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0556 -93.7220 -100.6559 8.8372 -1.4370 -1.2081

JOB |

Energies

Energy Value Units
SCF Done: -1039.94949337 Eh
Zero-point correction 0.263091 Eh
Thermal correction to Energy 0.279616 Eh
Thermal correction to Enthalpy 0.280561 Eh
Thermal correction to Gibbs Free Energy 0.217928 Eh
Sum of electronic and zero-point Energies -1039.686403 Eh
Sum of electronic and thermal Energies -1039.669877 Eh
Sum of electronic and thermal Enthalpies -1039.668933 Eh
Sum of electronic and thermal Free Energies -1039.731566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2696 -0.7917 -1.6519 5.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0263 -92.2286 -100.5749 -5.9597 -2.6179 2.2978

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