GENERAL INFO

Title: 000251843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154748
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: -902.031824583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8239 -0.5957 -0.7676 1.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1128 -124.1041 -135.1617 4.9177 -2.9716 3.6997

JOB |

Energies

Energy Value Units
SCF Done: -902.031750694 Eh
Zero-point correction 0.399361 Eh
Thermal correction to Energy 0.421375 Eh
Thermal correction to Enthalpy 0.422319 Eh
Thermal correction to Gibbs Free Energy 0.344361 Eh
Sum of electronic and zero-point Energies -901.632390 Eh
Sum of electronic and thermal Energies -901.610376 Eh
Sum of electronic and thermal Enthalpies -901.609432 Eh
Sum of electronic and thermal Free Energies -901.687390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5407 0.6759 -0.9350 1.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7939 -123.1872 -136.2846 3.1826 1.9486 -4.4081

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