GENERAL INFO

Title: 000206940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24I3N3O5
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: -1311.47127768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9421 -0.7188 -1.7829 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2072 -246.2778 -220.6626 7.4443 20.1608 -4.1642

JOB |

Energies

Energy Value Units
SCF Done: -1311.47086476 Eh
Zero-point correction 0.404768 Eh
Thermal correction to Energy 0.439990 Eh
Thermal correction to Enthalpy 0.440934 Eh
Thermal correction to Gibbs Free Energy 0.329005 Eh
Sum of electronic and zero-point Energies -1311.066097 Eh
Sum of electronic and thermal Energies -1311.030875 Eh
Sum of electronic and thermal Enthalpies -1311.029931 Eh
Sum of electronic and thermal Free Energies -1311.141860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7248 0.7591 2.0864 3.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8094 -247.0413 -215.0728 -8.2419 -20.1602 -2.1935

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