GENERAL INFO

Title: 000290605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClO3
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: -1189.07625643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4977 -0.6367 4.1398 5.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4415 -113.5911 -113.1792 -4.3123 -1.7349 5.9174

JOB |

Energies

Energy Value Units
SCF Done: -1189.07616883 Eh
Zero-point correction 0.250055 Eh
Thermal correction to Energy 0.267876 Eh
Thermal correction to Enthalpy 0.268821 Eh
Thermal correction to Gibbs Free Energy 0.199411 Eh
Sum of electronic and zero-point Energies -1188.826113 Eh
Sum of electronic and thermal Energies -1188.808293 Eh
Sum of electronic and thermal Enthalpies -1188.807348 Eh
Sum of electronic and thermal Free Energies -1188.876758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9242 -3.3932 -1.6937 5.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9686 -109.9229 -115.9373 -2.3640 -2.0033 -4.1690

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