GENERAL INFO

Title: 000276680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO4
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: -1260.65048016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0343 2.6558 -0.8699 2.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7300 -118.4905 -114.7060 8.4593 5.3180 -0.7033

JOB |

Energies

Energy Value Units
SCF Done: -1260.65050058 Eh
Zero-point correction 0.188074 Eh
Thermal correction to Energy 0.204421 Eh
Thermal correction to Enthalpy 0.205365 Eh
Thermal correction to Gibbs Free Energy 0.142238 Eh
Sum of electronic and zero-point Energies -1260.462427 Eh
Sum of electronic and thermal Energies -1260.446079 Eh
Sum of electronic and thermal Enthalpies -1260.445135 Eh
Sum of electronic and thermal Free Energies -1260.508262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9325 -2.5968 -1.1258 2.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3815 -116.1616 -114.3456 11.3970 -4.5761 0.4658

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