GENERAL INFO

Title: 000279347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO4
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: -1186.90112244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3610 -3.2090 -0.4415 3.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0028 -102.4102 -99.9645 -1.2338 -6.8183 -1.9102

JOB |

Energies

Energy Value Units
SCF Done: -1186.90103024 Eh
Zero-point correction 0.220324 Eh
Thermal correction to Energy 0.237827 Eh
Thermal correction to Enthalpy 0.238771 Eh
Thermal correction to Gibbs Free Energy 0.171699 Eh
Sum of electronic and zero-point Energies -1186.680706 Eh
Sum of electronic and thermal Energies -1186.663204 Eh
Sum of electronic and thermal Enthalpies -1186.662260 Eh
Sum of electronic and thermal Free Energies -1186.729331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 -2.9961 -1.1197 3.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6392 -99.6804 -100.5196 -1.1471 -7.8003 -1.5413

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