GENERAL INFO

Title: 000215522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O2
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: -973.811219063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4459 -2.7855 -4.2222 6.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4644 -130.4614 -135.8144 4.9146 1.0766 -1.2171

JOB |

Energies

Energy Value Units
SCF Done: -973.811162742 Eh
Zero-point correction 0.352807 Eh
Thermal correction to Energy 0.373119 Eh
Thermal correction to Enthalpy 0.374063 Eh
Thermal correction to Gibbs Free Energy 0.301749 Eh
Sum of electronic and zero-point Energies -973.458356 Eh
Sum of electronic and thermal Energies -973.438044 Eh
Sum of electronic and thermal Enthalpies -973.437100 Eh
Sum of electronic and thermal Free Energies -973.509413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5447 4.9523 -0.4163 6.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1766 -133.3287 -131.0347 -2.7324 1.4781 -0.5149

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