GENERAL INFO

Title: 000269092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10I2N2O3
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: -934.415759772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3690 0.9787 3.4857 6.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3689 -144.1188 -161.3821 -12.5479 -12.8976 0.9346

JOB |

Energies

Energy Value Units
SCF Done: -934.415842852 Eh
Zero-point correction 0.217734 Eh
Thermal correction to Energy 0.238128 Eh
Thermal correction to Enthalpy 0.239072 Eh
Thermal correction to Gibbs Free Energy 0.164471 Eh
Sum of electronic and zero-point Energies -934.198109 Eh
Sum of electronic and thermal Energies -934.177715 Eh
Sum of electronic and thermal Enthalpies -934.176771 Eh
Sum of electronic and thermal Free Energies -934.251372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3886 1.6962 -3.1695 6.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9874 -142.3836 -163.7115 6.4560 -8.5724 0.1162

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