GENERAL INFO

Title: 000257855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N5O
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: -895.027416008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6967 2.3621 1.9955 4.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1334 -115.7695 -123.0123 3.4059 2.6055 -1.9317

JOB |

Energies

Energy Value Units
SCF Done: -895.027373272 Eh
Zero-point correction 0.360960 Eh
Thermal correction to Energy 0.383708 Eh
Thermal correction to Enthalpy 0.384652 Eh
Thermal correction to Gibbs Free Energy 0.303413 Eh
Sum of electronic and zero-point Energies -894.666413 Eh
Sum of electronic and thermal Energies -894.643665 Eh
Sum of electronic and thermal Enthalpies -894.642721 Eh
Sum of electronic and thermal Free Energies -894.723960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6118 3.0462 -0.9516 4.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1708 -117.4125 -120.7205 -3.1626 1.1067 4.2862

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