GENERAL INFO

Title: 000257335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClO3
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: -1036.88236853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7311 0.7695 -3.5273 5.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5063 -82.7601 -90.9378 2.5896 -1.9604 0.4215

JOB |

Energies

Energy Value Units
SCF Done: -1036.88239838 Eh
Zero-point correction 0.226510 Eh
Thermal correction to Energy 0.242484 Eh
Thermal correction to Enthalpy 0.243428 Eh
Thermal correction to Gibbs Free Energy 0.182345 Eh
Sum of electronic and zero-point Energies -1036.655888 Eh
Sum of electronic and thermal Energies -1036.639914 Eh
Sum of electronic and thermal Enthalpies -1036.638970 Eh
Sum of electronic and thermal Free Energies -1036.700054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5713 0.1139 -3.7670 5.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4376 -83.0134 -91.5046 1.9017 -1.9592 -1.3690

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