GENERAL INFO

Title: 000253432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O5
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: -1444.99594687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5649 -3.1304 -0.0996 6.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8226 -147.0409 -118.1840 3.9265 1.7752 3.2518

JOB |

Energies

Energy Value Units
SCF Done: -1444.99589772 Eh
Zero-point correction 0.201094 Eh
Thermal correction to Energy 0.219852 Eh
Thermal correction to Enthalpy 0.220796 Eh
Thermal correction to Gibbs Free Energy 0.150722 Eh
Sum of electronic and zero-point Energies -1444.794804 Eh
Sum of electronic and thermal Energies -1444.776046 Eh
Sum of electronic and thermal Enthalpies -1444.775102 Eh
Sum of electronic and thermal Free Energies -1444.845175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8902 -2.4046 -0.5542 6.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2521 -146.8180 -119.8510 -4.9258 3.8347 -6.7020

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