GENERAL INFO

Title: 000237231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO3
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: -1190.25360086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0561 1.8303 2.0396 2.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4011 -100.5928 -108.5236 -13.4776 1.9563 2.4797

JOB |

Energies

Energy Value Units
SCF Done: -1190.25363930 Eh
Zero-point correction 0.275359 Eh
Thermal correction to Energy 0.292623 Eh
Thermal correction to Enthalpy 0.293567 Eh
Thermal correction to Gibbs Free Energy 0.227126 Eh
Sum of electronic and zero-point Energies -1189.978281 Eh
Sum of electronic and thermal Energies -1189.961016 Eh
Sum of electronic and thermal Enthalpies -1189.960072 Eh
Sum of electronic and thermal Free Energies -1190.026513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 1.9827 1.8839 2.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4443 -97.4959 -108.7947 -9.8613 3.9149 2.1248

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