GENERAL INFO

Title: 000276015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IN2O2
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: -658.188691911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9357 -5.1260 0.0016 5.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2747 -99.4333 -105.9519 3.5181 -0.0050 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -658.188796618 Eh
Zero-point correction 0.194501 Eh
Thermal correction to Energy 0.209888 Eh
Thermal correction to Enthalpy 0.210832 Eh
Thermal correction to Gibbs Free Energy 0.147615 Eh
Sum of electronic and zero-point Energies -657.994296 Eh
Sum of electronic and thermal Energies -657.978909 Eh
Sum of electronic and thermal Enthalpies -657.977965 Eh
Sum of electronic and thermal Free Energies -658.041182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0523 4.5503 0.0003 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2228 -91.4858 -105.9493 -0.1265 0.0005 -0.0002

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