GENERAL INFO

Title: 000134725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 O 5
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: -1259.73332781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9675 4.7072 -0.4937 5.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1262 -120.8296 -102.8989 -0.4866 -2.6035 -0.6643

JOB |

Energies

Energy Value Units
SCF Done: -1259.73331773 Eh
Zero-point correction 0.182185 Eh
Thermal correction to Energy 0.197337 Eh
Thermal correction to Enthalpy 0.198281 Eh
Thermal correction to Gibbs Free Energy 0.139093 Eh
Sum of electronic and zero-point Energies -1259.551132 Eh
Sum of electronic and thermal Energies -1259.535981 Eh
Sum of electronic and thermal Enthalpies -1259.535036 Eh
Sum of electronic and thermal Free Energies -1259.594225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0590 4.6259 0.6714 5.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4666 -122.9833 -102.9159 2.1055 -2.4605 -0.4122

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