GENERAL INFO

Title: 000081850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1032.10978401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3931 -1.6361 -0.0007 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2606 -80.0512 -82.0277 8.7672 0.0013 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1032.10980002 Eh
Zero-point correction 0.139644 Eh
Thermal correction to Energy 0.151993 Eh
Thermal correction to Enthalpy 0.152937 Eh
Thermal correction to Gibbs Free Energy 0.099122 Eh
Sum of electronic and zero-point Energies -1031.970156 Eh
Sum of electronic and thermal Energies -1031.957807 Eh
Sum of electronic and thermal Enthalpies -1031.956863 Eh
Sum of electronic and thermal Free Energies -1032.010678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2942 -1.8809 0.0007 4.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7420 -79.6971 -82.0276 -7.9949 0.0011 -0.0013

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