GENERAL INFO

Title: 000273447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170557
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: -1341.49858781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8242 2.3099 0.4750 7.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6174 -113.6710 -128.6055 7.5565 -1.5850 0.7858

JOB |

Energies

Energy Value Units
SCF Done: -1341.49854776 Eh
Zero-point correction 0.290043 Eh
Thermal correction to Energy 0.309192 Eh
Thermal correction to Enthalpy 0.310136 Eh
Thermal correction to Gibbs Free Energy 0.241681 Eh
Sum of electronic and zero-point Energies -1341.208505 Eh
Sum of electronic and thermal Energies -1341.189356 Eh
Sum of electronic and thermal Enthalpies -1341.188411 Eh
Sum of electronic and thermal Free Energies -1341.256866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0332 -1.4784 -0.6955 7.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6495 -111.8575 -128.2553 -4.3452 2.7646 -0.6873

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