GENERAL INFO

Title: 000221802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.65313212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8845 0.2975 -1.5629 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9556 -80.9866 -96.2794 0.3838 1.7310 3.3648

JOB |

Energies

Energy Value Units
SCF Done: -1036.65313116 Eh
Zero-point correction 0.212128 Eh
Thermal correction to Energy 0.227106 Eh
Thermal correction to Enthalpy 0.228050 Eh
Thermal correction to Gibbs Free Energy 0.167493 Eh
Sum of electronic and zero-point Energies -1036.441004 Eh
Sum of electronic and thermal Energies -1036.426025 Eh
Sum of electronic and thermal Enthalpies -1036.425081 Eh
Sum of electronic and thermal Free Energies -1036.485639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8613 -0.3163 -1.6022 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4409 -80.5967 -96.5698 1.0030 2.0485 -2.3647

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