GENERAL INFO

Title: 000279263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15IN2O2
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: -850.772084805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9822 -2.8535 -1.3787 5.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8494 -124.0171 -127.7545 10.2962 1.3639 2.2505

JOB |

Energies

Energy Value Units
SCF Done: -850.772139659 Eh
Zero-point correction 0.268317 Eh
Thermal correction to Energy 0.287023 Eh
Thermal correction to Enthalpy 0.287968 Eh
Thermal correction to Gibbs Free Energy 0.217362 Eh
Sum of electronic and zero-point Energies -850.503822 Eh
Sum of electronic and thermal Energies -850.485116 Eh
Sum of electronic and thermal Enthalpies -850.484172 Eh
Sum of electronic and thermal Free Energies -850.554778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0112 3.1016 -0.3728 5.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6596 -119.7182 -128.7099 7.3055 3.1914 -1.6941

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