GENERAL INFO

Title: 000222328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.390446503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7699 2.5438 0.0076 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7284 -91.0666 -75.2474 10.8168 0.0272 -0.2368

JOB |

Energies

Energy Value Units
SCF Done: -997.390433921 Eh
Zero-point correction 0.184844 Eh
Thermal correction to Energy 0.197393 Eh
Thermal correction to Enthalpy 0.198337 Eh
Thermal correction to Gibbs Free Energy 0.142062 Eh
Sum of electronic and zero-point Energies -997.205590 Eh
Sum of electronic and thermal Energies -997.193041 Eh
Sum of electronic and thermal Enthalpies -997.192097 Eh
Sum of electronic and thermal Free Energies -997.248372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8106 -2.4987 0.0161 3.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3062 -90.1084 -75.2493 9.3883 -0.0579 0.2848

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