GENERAL INFO

Title: 000279178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5INO5P
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: -1014.22825629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0247 -2.0347 -1.0140 3.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3298 -88.7243 -108.0269 -9.5536 8.4929 0.7854

JOB |

Energies

Energy Value Units
SCF Done: -1014.22823466 Eh
Zero-point correction 0.110923 Eh
Thermal correction to Energy 0.125539 Eh
Thermal correction to Enthalpy 0.126483 Eh
Thermal correction to Gibbs Free Energy 0.066881 Eh
Sum of electronic and zero-point Energies -1014.117312 Eh
Sum of electronic and thermal Energies -1014.102695 Eh
Sum of electronic and thermal Enthalpies -1014.101751 Eh
Sum of electronic and thermal Free Energies -1014.161354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5781 -0.6728 1.0282 3.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5211 -85.6756 -108.0829 -0.3914 6.9265 2.5850

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