GENERAL INFO

Title: 000126065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 I 1 N 1 O 3 P 1
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: -1172.05794324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8764 -2.2955 1.0102 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6997 -127.9861 -127.5127 3.5757 22.3885 -7.2470

JOB |

Energies

Energy Value Units
SCF Done: -1172.05792748 Eh
Zero-point correction 0.218810 Eh
Thermal correction to Energy 0.237366 Eh
Thermal correction to Enthalpy 0.238310 Eh
Thermal correction to Gibbs Free Energy 0.168133 Eh
Sum of electronic and zero-point Energies -1171.839118 Eh
Sum of electronic and thermal Energies -1171.820561 Eh
Sum of electronic and thermal Enthalpies -1171.819617 Eh
Sum of electronic and thermal Free Energies -1171.889794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 0.3911 -2.4862 2.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5982 -114.5988 -125.5806 -13.1055 -3.6140 -5.7938

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