GENERAL INFO

Title: 000219087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21IN2O5
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: -1117.98807170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7835 -2.0736 -0.0891 7.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3754 -155.5933 -150.6538 5.8192 -10.5107 -12.6808

JOB |

Energies

Energy Value Units
SCF Done: -1117.98803319 Eh
Zero-point correction 0.351837 Eh
Thermal correction to Energy 0.377997 Eh
Thermal correction to Enthalpy 0.378941 Eh
Thermal correction to Gibbs Free Energy 0.291123 Eh
Sum of electronic and zero-point Energies -1117.636196 Eh
Sum of electronic and thermal Energies -1117.610036 Eh
Sum of electronic and thermal Enthalpies -1117.609092 Eh
Sum of electronic and thermal Free Energies -1117.696911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2536 -0.9168 3.2217 7.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2230 -142.8741 -161.8853 -8.0780 2.9481 11.4525

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