GENERAL INFO

Title: 000084648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -919.137494141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4204 -0.4178 0.1401 4.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6658 -74.4072 -62.9157 3.4598 0.2152 -0.0696

JOB |

Energies

Energy Value Units
SCF Done: -919.137499759 Eh
Zero-point correction 0.143220 Eh
Thermal correction to Energy 0.155158 Eh
Thermal correction to Enthalpy 0.156102 Eh
Thermal correction to Gibbs Free Energy 0.101098 Eh
Sum of electronic and zero-point Energies -918.994279 Eh
Sum of electronic and thermal Energies -918.982342 Eh
Sum of electronic and thermal Enthalpies -918.981398 Eh
Sum of electronic and thermal Free Energies -919.036402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4384 0.1454 0.1188 4.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9580 -74.7953 -62.9123 3.5520 -0.0495 -0.0893

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