GENERAL INFO

Title: 000256075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13I2NO5
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: -955.779266166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4081 2.0053 3.0199 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9550 -156.5693 -152.0168 -12.7046 -11.9586 -0.6088

JOB |

Energies

Energy Value Units
SCF Done: -955.779061398 Eh
Zero-point correction 0.240063 Eh
Thermal correction to Energy 0.263503 Eh
Thermal correction to Enthalpy 0.264447 Eh
Thermal correction to Gibbs Free Energy 0.179243 Eh
Sum of electronic and zero-point Energies -955.538999 Eh
Sum of electronic and thermal Energies -955.515559 Eh
Sum of electronic and thermal Enthalpies -955.514615 Eh
Sum of electronic and thermal Free Energies -955.599819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 -3.1160 2.2074 3.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5875 -145.2665 -156.3751 19.2705 -15.1793 -3.1435

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