GENERAL INFO

Title: 000032576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 I 1 N 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: -727.372319543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8378 1.2917 -0.6754 3.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7945 -127.9267 -130.8226 -2.9740 2.2039 -3.3677

JOB |

Energies

Energy Value Units
SCF Done: -727.372481276 Eh
Zero-point correction 0.368908 Eh
Thermal correction to Energy 0.388036 Eh
Thermal correction to Enthalpy 0.388981 Eh
Thermal correction to Gibbs Free Energy 0.319634 Eh
Sum of electronic and zero-point Energies -727.003574 Eh
Sum of electronic and thermal Energies -726.984445 Eh
Sum of electronic and thermal Enthalpies -726.983501 Eh
Sum of electronic and thermal Free Energies -727.052848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9246 1.2243 0.3495 3.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8767 -125.0340 -133.0218 -0.0859 0.0564 0.6033

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