GENERAL INFO

Title: 000251374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15I2N3
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: -766.635155634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5568 1.2436 -1.0510 7.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7094 -153.6250 -154.4240 -2.3554 5.3453 5.2477

JOB |

Energies

Energy Value Units
SCF Done: -766.635192334 Eh
Zero-point correction 0.264659 Eh
Thermal correction to Energy 0.285959 Eh
Thermal correction to Enthalpy 0.286903 Eh
Thermal correction to Gibbs Free Energy 0.207999 Eh
Sum of electronic and zero-point Energies -766.370534 Eh
Sum of electronic and thermal Energies -766.349234 Eh
Sum of electronic and thermal Enthalpies -766.348290 Eh
Sum of electronic and thermal Free Energies -766.427193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6823 -0.3307 -0.8071 7.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8355 -154.9285 -152.9262 4.4524 -7.9893 -4.1433

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