GENERAL INFO

Title: 000274267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O
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: -1053.31855254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0311 0.6565 2.2788 3.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6485 -132.2954 -154.6939 5.2931 2.4726 3.3678

JOB |

Energies

Energy Value Units
SCF Done: -1053.31852468 Eh
Zero-point correction 0.416186 Eh
Thermal correction to Energy 0.439830 Eh
Thermal correction to Enthalpy 0.440774 Eh
Thermal correction to Gibbs Free Energy 0.361920 Eh
Sum of electronic and zero-point Energies -1052.902339 Eh
Sum of electronic and thermal Energies -1052.878694 Eh
Sum of electronic and thermal Enthalpies -1052.877750 Eh
Sum of electronic and thermal Free Energies -1052.956604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8512 1.1354 2.3228 3.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9741 -132.6581 -155.5425 4.5726 1.1500 0.6717

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