GENERAL INFO

Title: 000239551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153867
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: -1112.03962514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0655 0.0782 0.5243 1.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2918 -102.2435 -89.2902 6.0796 -7.6483 -3.0342

JOB |

Energies

Energy Value Units
SCF Done: -1112.03962763 Eh
Zero-point correction 0.231346 Eh
Thermal correction to Energy 0.248390 Eh
Thermal correction to Enthalpy 0.249334 Eh
Thermal correction to Gibbs Free Energy 0.182644 Eh
Sum of electronic and zero-point Energies -1111.808282 Eh
Sum of electronic and thermal Energies -1111.791237 Eh
Sum of electronic and thermal Enthalpies -1111.790293 Eh
Sum of electronic and thermal Free Energies -1111.856984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0405 0.0498 -0.5755 1.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4098 -102.1961 -90.2165 -5.9505 -6.8257 3.1992

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