GENERAL INFO

Title: 000045251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 I 1 N 1 O 2
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: -838.425933638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3446 1.0975 0.5247 2.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5579 -136.6867 -138.3575 1.8295 -1.7571 0.7428

JOB |

Energies

Energy Value Units
SCF Done: -838.425954823 Eh
Zero-point correction 0.349395 Eh
Thermal correction to Energy 0.369113 Eh
Thermal correction to Enthalpy 0.370057 Eh
Thermal correction to Gibbs Free Energy 0.297702 Eh
Sum of electronic and zero-point Energies -838.076560 Eh
Sum of electronic and thermal Energies -838.056842 Eh
Sum of electronic and thermal Enthalpies -838.055898 Eh
Sum of electronic and thermal Free Energies -838.128253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2130 -1.3730 0.4364 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8369 -137.7751 -138.4571 -0.5880 2.3663 -0.7998

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