GENERAL INFO

Title: 000251375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24I2N2
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: -793.486670161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1312 0.8850 1.3714 1.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4467 -167.7127 -159.9174 -1.7226 -2.5212 -5.6709

JOB |

Energies

Energy Value Units
SCF Done: -793.486767277 Eh
Zero-point correction 0.375330 Eh
Thermal correction to Energy 0.398163 Eh
Thermal correction to Enthalpy 0.399107 Eh
Thermal correction to Gibbs Free Energy 0.316892 Eh
Sum of electronic and zero-point Energies -793.111438 Eh
Sum of electronic and thermal Energies -793.088604 Eh
Sum of electronic and thermal Enthalpies -793.087660 Eh
Sum of electronic and thermal Free Energies -793.169875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 -1.5499 -0.3740 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6388 -169.7253 -157.8378 5.8185 1.4906 3.4011

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