GENERAL INFO

Title: 000054472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 1 N 2 O 4
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: -923.924505399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7511 -1.7849 0.7054 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2009 -137.5445 -136.8395 4.4674 -0.4594 4.4231

JOB |

Energies

Energy Value Units
SCF Done: -923.924497497 Eh
Zero-point correction 0.245849 Eh
Thermal correction to Energy 0.264481 Eh
Thermal correction to Enthalpy 0.265425 Eh
Thermal correction to Gibbs Free Energy 0.195951 Eh
Sum of electronic and zero-point Energies -923.678648 Eh
Sum of electronic and thermal Energies -923.660017 Eh
Sum of electronic and thermal Enthalpies -923.659072 Eh
Sum of electronic and thermal Free Energies -923.728547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0074 -2.3677 -0.3601 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8296 -135.4117 -134.7774 -11.8232 -1.7425 -3.1265

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