GENERAL INFO

Title: 000299292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188174
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: -1260.65784961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5616 2.3621 0.9940 6.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1306 -114.2521 -109.3519 12.5286 3.6276 2.4894

JOB |

Energies

Energy Value Units
SCF Done: -1260.65785648 Eh
Zero-point correction 0.189548 Eh
Thermal correction to Energy 0.204918 Eh
Thermal correction to Enthalpy 0.205862 Eh
Thermal correction to Gibbs Free Energy 0.146000 Eh
Sum of electronic and zero-point Energies -1260.468308 Eh
Sum of electronic and thermal Energies -1260.452938 Eh
Sum of electronic and thermal Enthalpies -1260.451994 Eh
Sum of electronic and thermal Free Energies -1260.511857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7632 -1.8141 0.9962 6.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4596 -112.1920 -109.6027 11.7914 -3.6063 -2.6696

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