GENERAL INFO

Title: 000279778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15IN2O5
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: -1000.26117344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0765 2.4178 -5.2336 6.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8784 -137.4971 -139.8655 9.3968 5.5836 7.3558

JOB |

Energies

Energy Value Units
SCF Done: -1000.26114007 Eh
Zero-point correction 0.269445 Eh
Thermal correction to Energy 0.291641 Eh
Thermal correction to Enthalpy 0.292585 Eh
Thermal correction to Gibbs Free Energy 0.212158 Eh
Sum of electronic and zero-point Energies -999.991695 Eh
Sum of electronic and thermal Energies -999.969499 Eh
Sum of electronic and thermal Enthalpies -999.968555 Eh
Sum of electronic and thermal Free Energies -1000.048982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 5.6829 2.0344 6.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5105 -142.0927 -130.1854 -1.8963 9.2936 1.8803

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