GENERAL INFO

Title: 000225821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO3
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: -998.807798036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1304 1.7218 0.5353 3.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7512 -77.1079 -85.0826 -8.3909 -7.4973 2.8879

JOB |

Energies

Energy Value Units
SCF Done: -998.807789726 Eh
Zero-point correction 0.221625 Eh
Thermal correction to Energy 0.236786 Eh
Thermal correction to Enthalpy 0.237731 Eh
Thermal correction to Gibbs Free Energy 0.176917 Eh
Sum of electronic and zero-point Energies -998.586165 Eh
Sum of electronic and thermal Energies -998.571003 Eh
Sum of electronic and thermal Enthalpies -998.570059 Eh
Sum of electronic and thermal Free Energies -998.630872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1237 1.6620 -0.7293 3.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1869 -78.9527 -82.7676 6.2354 -9.2209 -4.3495

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