GENERAL INFO

Title: 000113941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 O 3
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: -1112.96901691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0710 -2.5661 1.4502 3.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6813 -89.0290 -93.2040 6.0305 -9.0899 -0.1749

JOB |

Energies

Energy Value Units
SCF Done: -1112.96897752 Eh
Zero-point correction 0.238693 Eh
Thermal correction to Energy 0.255165 Eh
Thermal correction to Enthalpy 0.256109 Eh
Thermal correction to Gibbs Free Energy 0.193835 Eh
Sum of electronic and zero-point Energies -1112.730284 Eh
Sum of electronic and thermal Energies -1112.713812 Eh
Sum of electronic and thermal Enthalpies -1112.712868 Eh
Sum of electronic and thermal Free Energies -1112.775142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1772 1.8744 2.1730 3.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7261 -89.5406 -93.7282 2.9925 11.5838 1.3927

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