GENERAL INFO

Title: 000059664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -810.955674167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 2.8177 0.1229 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2201 -113.5230 -124.4210 5.0466 -0.0114 -1.9070

JOB |

Energies

Energy Value Units
SCF Done: -810.955645327 Eh
Zero-point correction 0.249472 Eh
Thermal correction to Energy 0.267617 Eh
Thermal correction to Enthalpy 0.268561 Eh
Thermal correction to Gibbs Free Energy 0.201605 Eh
Sum of electronic and zero-point Energies -810.706173 Eh
Sum of electronic and thermal Energies -810.688028 Eh
Sum of electronic and thermal Enthalpies -810.687084 Eh
Sum of electronic and thermal Free Energies -810.754041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7018 -2.6999 0.4172 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2230 -116.3225 -124.6507 10.6303 -1.0340 0.6282

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