GENERAL INFO

Title: 000241309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClO4
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: -1303.51471908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1471 0.2284 -2.8288 4.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7806 -101.9148 -126.3043 -2.4266 -1.4175 -0.8362

JOB |

Energies

Energy Value Units
SCF Done: -1303.51472080 Eh
Zero-point correction 0.280887 Eh
Thermal correction to Energy 0.301672 Eh
Thermal correction to Enthalpy 0.302617 Eh
Thermal correction to Gibbs Free Energy 0.228970 Eh
Sum of electronic and zero-point Energies -1303.233834 Eh
Sum of electronic and thermal Energies -1303.213048 Eh
Sum of electronic and thermal Enthalpies -1303.212104 Eh
Sum of electronic and thermal Free Energies -1303.285751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3589 0.5859 -2.5165 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5698 -101.2641 -126.1208 -2.5975 -3.3736 -1.0140

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