GENERAL INFO

Title: 000259682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14INO5
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: -1097.02662761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -1.7006 3.4797 3.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4790 -127.2980 -165.2671 5.3520 6.9983 0.1175

JOB |

Energies

Energy Value Units
SCF Done: -1097.02655213 Eh
Zero-point correction 0.273357 Eh
Thermal correction to Energy 0.296591 Eh
Thermal correction to Enthalpy 0.297535 Eh
Thermal correction to Gibbs Free Energy 0.217376 Eh
Sum of electronic and zero-point Energies -1096.753196 Eh
Sum of electronic and thermal Energies -1096.729962 Eh
Sum of electronic and thermal Enthalpies -1096.729017 Eh
Sum of electronic and thermal Free Energies -1096.809176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0216 0.8086 -3.6474 3.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3408 -120.1509 -165.9460 -3.2501 -7.8324 -3.4941

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