GENERAL INFO

Title: 000239549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClO4
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: -1112.01267498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1140 1.7691 -0.0463 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3992 -100.4256 -84.4018 -9.8537 3.5213 1.7858

JOB |

Energies

Energy Value Units
SCF Done: -1112.01264898 Eh
Zero-point correction 0.232548 Eh
Thermal correction to Energy 0.248370 Eh
Thermal correction to Enthalpy 0.249314 Eh
Thermal correction to Gibbs Free Energy 0.187149 Eh
Sum of electronic and zero-point Energies -1111.780101 Eh
Sum of electronic and thermal Energies -1111.764279 Eh
Sum of electronic and thermal Enthalpies -1111.763335 Eh
Sum of electronic and thermal Free Energies -1111.825500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3677 0.7877 1.1723 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0891 -89.5871 -90.7232 8.7603 7.4952 -5.4111

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