GENERAL INFO

Title: 000212287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16I2N2O2
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: -786.752941583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2579 -4.3971 0.7843 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1473 -149.4405 -145.3234 -20.7860 -4.4984 -3.3473

JOB |

Energies

Energy Value Units
SCF Done: -786.752910060 Eh
Zero-point correction 0.264776 Eh
Thermal correction to Energy 0.286825 Eh
Thermal correction to Enthalpy 0.287769 Eh
Thermal correction to Gibbs Free Energy 0.209157 Eh
Sum of electronic and zero-point Energies -786.488134 Eh
Sum of electronic and thermal Energies -786.466086 Eh
Sum of electronic and thermal Enthalpies -786.465141 Eh
Sum of electronic and thermal Free Energies -786.543753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6999 4.3111 -0.9724 4.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5270 -151.3571 -145.7941 -17.4559 16.8850 6.8935

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