GENERAL INFO

Title: 000260679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17IN2O4
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: -888.198351844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4579 1.1433 4.3194 4.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8458 -134.4287 -128.0304 17.3037 8.2325 4.6330

JOB |

Energies

Energy Value Units
SCF Done: -888.198283099 Eh
Zero-point correction 0.283267 Eh
Thermal correction to Energy 0.302684 Eh
Thermal correction to Enthalpy 0.303628 Eh
Thermal correction to Gibbs Free Energy 0.232277 Eh
Sum of electronic and zero-point Energies -887.915016 Eh
Sum of electronic and thermal Energies -887.895599 Eh
Sum of electronic and thermal Enthalpies -887.894655 Eh
Sum of electronic and thermal Free Energies -887.966006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7536 2.3480 -4.0015 4.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3312 -117.6026 -129.7768 -19.7721 -1.4125 -9.6191

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