GENERAL INFO

Title: 000216321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27I2NO5
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: -1420.74414200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0986 0.7154 -2.9159 3.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3749 -205.8185 -223.5615 9.6433 1.5704 -9.6442

JOB |

Energies

Energy Value Units
SCF Done: -1420.74410887 Eh
Zero-point correction 0.465126 Eh
Thermal correction to Energy 0.499265 Eh
Thermal correction to Enthalpy 0.500209 Eh
Thermal correction to Gibbs Free Energy 0.390932 Eh
Sum of electronic and zero-point Energies -1420.278983 Eh
Sum of electronic and thermal Energies -1420.244844 Eh
Sum of electronic and thermal Enthalpies -1420.243900 Eh
Sum of electronic and thermal Free Energies -1420.353176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2891 2.0994 -2.1296 3.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9887 -199.8224 -228.5601 5.7118 3.5737 -0.7944

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