GENERAL INFO

Title: 000079900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 2
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: -998.577348232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 -1.1711 1.2374 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2886 -73.5617 -88.0721 5.9972 -7.2986 -0.2552

JOB |

Energies

Energy Value Units
SCF Done: -998.577362771 Eh
Zero-point correction 0.207459 Eh
Thermal correction to Energy 0.221608 Eh
Thermal correction to Enthalpy 0.222553 Eh
Thermal correction to Gibbs Free Energy 0.165810 Eh
Sum of electronic and zero-point Energies -998.369904 Eh
Sum of electronic and thermal Energies -998.355754 Eh
Sum of electronic and thermal Enthalpies -998.354810 Eh
Sum of electronic and thermal Free Energies -998.411553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0622 -1.1276 -1.2787 1.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5435 -73.6360 -87.6034 -5.9660 -7.5974 0.9120

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