GENERAL INFO

Title: 000259678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10INO2
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: -755.043329812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3357 1.5453 1.9586 2.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5036 -116.5702 -129.0925 4.4303 -0.7276 -1.8586

JOB |

Energies

Energy Value Units
SCF Done: -755.043301352 Eh
Zero-point correction 0.201628 Eh
Thermal correction to Energy 0.217468 Eh
Thermal correction to Enthalpy 0.218412 Eh
Thermal correction to Gibbs Free Energy 0.154347 Eh
Sum of electronic and zero-point Energies -754.841674 Eh
Sum of electronic and thermal Energies -754.825833 Eh
Sum of electronic and thermal Enthalpies -754.824889 Eh
Sum of electronic and thermal Free Energies -754.888955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3760 -1.7514 -1.7692 2.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2064 -112.0819 -128.6037 -14.4466 -1.7433 -4.4169

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