GENERAL INFO

Title: 000026696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1107.21873570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6932 5.9631 -0.3933 7.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8247 -96.5305 -87.3354 -3.6355 0.5455 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1107.21873110 Eh
Zero-point correction 0.142569 Eh
Thermal correction to Energy 0.155881 Eh
Thermal correction to Enthalpy 0.156825 Eh
Thermal correction to Gibbs Free Energy 0.100432 Eh
Sum of electronic and zero-point Energies -1107.076162 Eh
Sum of electronic and thermal Energies -1107.062850 Eh
Sum of electronic and thermal Enthalpies -1107.061906 Eh
Sum of electronic and thermal Free Energies -1107.118299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7205 -5.9592 0.0010 7.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5960 -97.3667 -87.3769 -5.0957 -0.0783 -0.0047

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