GENERAL INFO

Title: 000216600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17IN2O
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: -853.043962762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5924 -4.0033 -0.8590 4.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0002 -136.6503 -140.3023 -7.4587 -11.1817 -2.5573

JOB |

Energies

Energy Value Units
SCF Done: -853.043972585 Eh
Zero-point correction 0.300804 Eh
Thermal correction to Energy 0.319803 Eh
Thermal correction to Enthalpy 0.320747 Eh
Thermal correction to Gibbs Free Energy 0.250979 Eh
Sum of electronic and zero-point Energies -852.743168 Eh
Sum of electronic and thermal Energies -852.724170 Eh
Sum of electronic and thermal Enthalpies -852.723225 Eh
Sum of electronic and thermal Free Energies -852.792994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3931 -3.3562 2.3866 4.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6401 -139.0847 -139.0652 -1.0557 -13.1754 1.9103

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