GENERAL INFO

Title: 000132830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 I 1 N 1 O 1
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: -763.242289163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2355 2.5159 -0.7360 2.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1469 -123.6747 -131.7995 -5.8596 2.9254 10.4745

JOB |

Energies

Energy Value Units
SCF Done: -763.242119849 Eh
Zero-point correction 0.343625 Eh
Thermal correction to Energy 0.363640 Eh
Thermal correction to Enthalpy 0.364584 Eh
Thermal correction to Gibbs Free Energy 0.291033 Eh
Sum of electronic and zero-point Energies -762.898494 Eh
Sum of electronic and thermal Energies -762.878480 Eh
Sum of electronic and thermal Enthalpies -762.877536 Eh
Sum of electronic and thermal Free Energies -762.951087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 2.8900 0.2015 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9005 -124.0965 -126.2034 -5.6491 4.3713 -8.8881

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