GENERAL INFO

Title: 000267992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164748
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: -1112.03622118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 -4.0894 -3.2443 5.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5308 -99.9976 -94.4917 1.6856 -2.3929 -5.8085

JOB |

Energies

Energy Value Units
SCF Done: -1112.03619634 Eh
Zero-point correction 0.232034 Eh
Thermal correction to Energy 0.248150 Eh
Thermal correction to Enthalpy 0.249094 Eh
Thermal correction to Gibbs Free Energy 0.185646 Eh
Sum of electronic and zero-point Energies -1111.804162 Eh
Sum of electronic and thermal Energies -1111.788047 Eh
Sum of electronic and thermal Enthalpies -1111.787102 Eh
Sum of electronic and thermal Free Energies -1111.850551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6680 4.3181 -1.2220 5.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7986 -92.4328 -91.5967 -9.0841 2.9204 0.1955

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