GENERAL INFO

Title: 000206990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9IN2O4
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: -1035.54757058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1580 4.0797 -1.9896 5.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2098 -153.1473 -146.5661 -6.3107 -0.2287 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1035.54756127 Eh
Zero-point correction 0.215491 Eh
Thermal correction to Energy 0.234589 Eh
Thermal correction to Enthalpy 0.235533 Eh
Thermal correction to Gibbs Free Energy 0.164110 Eh
Sum of electronic and zero-point Energies -1035.332070 Eh
Sum of electronic and thermal Energies -1035.312972 Eh
Sum of electronic and thermal Enthalpies -1035.312028 Eh
Sum of electronic and thermal Free Energies -1035.383452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5988 -5.2378 0.7663 5.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9586 -150.9679 -147.6781 14.1982 4.9041 2.9136

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