GENERAL INFO

Title: 000169999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 4
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: -1108.42852109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 -1.7407 -1.0141 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5851 -74.9259 -92.4323 12.1755 -6.4038 0.8925

JOB |

Energies

Energy Value Units
SCF Done: -1108.42855189 Eh
Zero-point correction 0.164255 Eh
Thermal correction to Energy 0.178817 Eh
Thermal correction to Enthalpy 0.179761 Eh
Thermal correction to Gibbs Free Energy 0.122484 Eh
Sum of electronic and zero-point Energies -1108.264297 Eh
Sum of electronic and thermal Energies -1108.249735 Eh
Sum of electronic and thermal Enthalpies -1108.248791 Eh
Sum of electronic and thermal Free Energies -1108.306068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5553 1.6422 -1.2754 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6301 -72.2275 -92.0473 11.7641 4.9978 -3.0905

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