GENERAL INFO

Title: 000252870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21I2N3
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: -1112.76495705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2578 0.2448 -0.0428 2.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6623 -194.0952 -206.5263 2.7505 1.4090 6.6035

JOB |

Energies

Energy Value Units
SCF Done: -1112.76491476 Eh
Zero-point correction 0.387591 Eh
Thermal correction to Energy 0.413965 Eh
Thermal correction to Enthalpy 0.414909 Eh
Thermal correction to Gibbs Free Energy 0.322000 Eh
Sum of electronic and zero-point Energies -1112.377323 Eh
Sum of electronic and thermal Energies -1112.350950 Eh
Sum of electronic and thermal Enthalpies -1112.350006 Eh
Sum of electronic and thermal Free Energies -1112.442914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2459 0.3374 0.0096 2.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7811 -195.6842 -205.3626 3.5633 1.6208 7.4602

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