GENERAL INFO

Title: 000049653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 I 3 N 3 O 5
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: -1115.23497428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9571 2.6380 -4.6949 5.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2565 -179.7798 -190.1172 8.8698 13.8447 22.1545

JOB |

Energies

Energy Value Units
SCF Done: -1115.23493634 Eh
Zero-point correction 0.267996 Eh
Thermal correction to Energy 0.296892 Eh
Thermal correction to Enthalpy 0.297836 Eh
Thermal correction to Gibbs Free Energy 0.198722 Eh
Sum of electronic and zero-point Energies -1114.966940 Eh
Sum of electronic and thermal Energies -1114.938045 Eh
Sum of electronic and thermal Enthalpies -1114.937100 Eh
Sum of electronic and thermal Free Energies -1115.036214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9566 -2.2035 4.9160 5.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5468 -173.6045 -191.6356 -9.0655 -12.5746 20.0056

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