GENERAL INFO

Title: 000215225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3
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: -902.033284504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9623 -2.0250 0.5572 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6501 -123.6962 -133.1349 -0.3879 -4.4273 8.8603

JOB |

Energies

Energy Value Units
SCF Done: -902.033237307 Eh
Zero-point correction 0.404329 Eh
Thermal correction to Energy 0.423495 Eh
Thermal correction to Enthalpy 0.424440 Eh
Thermal correction to Gibbs Free Energy 0.357726 Eh
Sum of electronic and zero-point Energies -901.628908 Eh
Sum of electronic and thermal Energies -901.609742 Eh
Sum of electronic and thermal Enthalpies -901.608798 Eh
Sum of electronic and thermal Free Energies -901.675511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9738 -1.9926 0.6303 2.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1156 -122.8943 -134.1753 -1.0816 -4.2296 8.3664

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