GENERAL INFO

Title: 000293045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N3O3
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: -1090.51424393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7884 -2.2307 -0.7550 8.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9593 -145.3029 -143.3545 -6.3727 -1.0705 -1.7678

JOB |

Energies

Energy Value Units
SCF Done: -1090.51424189 Eh
Zero-point correction 0.426804 Eh
Thermal correction to Energy 0.452082 Eh
Thermal correction to Enthalpy 0.453027 Eh
Thermal correction to Gibbs Free Energy 0.367632 Eh
Sum of electronic and zero-point Energies -1090.087438 Eh
Sum of electronic and thermal Energies -1090.062159 Eh
Sum of electronic and thermal Enthalpies -1090.061215 Eh
Sum of electronic and thermal Free Energies -1090.146609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6770 2.4859 1.0458 8.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0955 -145.4165 -143.7481 7.4569 2.4249 -2.1361

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