GENERAL INFO

Title: 000296052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClO4
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: -1302.29511051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2230 -1.2540 0.4948 2.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5196 -108.8086 -121.9144 6.0741 4.7968 -0.9596

JOB |

Energies

Energy Value Units
SCF Done: -1302.29512248 Eh
Zero-point correction 0.260059 Eh
Thermal correction to Energy 0.279879 Eh
Thermal correction to Enthalpy 0.280823 Eh
Thermal correction to Gibbs Free Energy 0.208255 Eh
Sum of electronic and zero-point Energies -1302.035064 Eh
Sum of electronic and thermal Energies -1302.015244 Eh
Sum of electronic and thermal Enthalpies -1302.014300 Eh
Sum of electronic and thermal Free Energies -1302.086867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0065 1.4525 -0.7880 2.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8065 -108.0608 -122.6987 -5.8151 -3.2212 -1.6863

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