GENERAL INFO

Title: 000266821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165611
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: -1444.98058478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1061 -2.9912 1.0620 7.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6927 -139.3271 -123.1989 -1.1995 6.3693 -1.3800

JOB |

Energies

Energy Value Units
SCF Done: -1444.98055668 Eh
Zero-point correction 0.201644 Eh
Thermal correction to Energy 0.220293 Eh
Thermal correction to Enthalpy 0.221238 Eh
Thermal correction to Gibbs Free Energy 0.152437 Eh
Sum of electronic and zero-point Energies -1444.778913 Eh
Sum of electronic and thermal Energies -1444.760263 Eh
Sum of electronic and thermal Enthalpies -1444.759319 Eh
Sum of electronic and thermal Free Energies -1444.828120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0965 -2.7639 -1.6034 7.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3758 -139.4430 -124.7333 -1.2398 6.7763 -3.7448

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