GENERAL INFO

Title: 000251102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17ClO4
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: -1341.53880782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8223 0.9894 -0.2392 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2426 -131.3161 -115.2754 -2.0070 3.7404 -4.0226

JOB |

Energies

Energy Value Units
SCF Done: -1341.53877862 Eh
Zero-point correction 0.289387 Eh
Thermal correction to Energy 0.308752 Eh
Thermal correction to Enthalpy 0.309696 Eh
Thermal correction to Gibbs Free Energy 0.239709 Eh
Sum of electronic and zero-point Energies -1341.249392 Eh
Sum of electronic and thermal Energies -1341.230027 Eh
Sum of electronic and thermal Enthalpies -1341.229083 Eh
Sum of electronic and thermal Free Energies -1341.299070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8135 0.9888 -0.3252 2.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9348 -132.7378 -114.0356 -1.6282 3.8157 -0.2672

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