GENERAL INFO

Title: 000199333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 I 2 N 3 O 2 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: -1104.03192008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6024 -2.0280 -2.8296 3.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7372 -136.4687 -160.4960 -2.2029 -5.1653 -3.7304

JOB |

Energies

Energy Value Units
SCF Done: -1104.03204671 Eh
Zero-point correction 0.216736 Eh
Thermal correction to Energy 0.237283 Eh
Thermal correction to Enthalpy 0.238228 Eh
Thermal correction to Gibbs Free Energy 0.161588 Eh
Sum of electronic and zero-point Energies -1103.815310 Eh
Sum of electronic and thermal Energies -1103.794763 Eh
Sum of electronic and thermal Enthalpies -1103.793819 Eh
Sum of electronic and thermal Free Energies -1103.870459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6421 2.0643 -2.7803 3.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5793 -138.5856 -159.4800 -5.0378 10.5354 6.3454

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