GENERAL INFO

Title: 000244046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3
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: -671.295771305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4026 -2.1851 0.4313 2.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1864 -91.8912 -97.0091 2.9143 -3.6021 -6.6679

JOB |

Energies

Energy Value Units
SCF Done: -671.295761081 Eh
Zero-point correction 0.319327 Eh
Thermal correction to Energy 0.336954 Eh
Thermal correction to Enthalpy 0.337899 Eh
Thermal correction to Gibbs Free Energy 0.271777 Eh
Sum of electronic and zero-point Energies -670.976434 Eh
Sum of electronic and thermal Energies -670.958807 Eh
Sum of electronic and thermal Enthalpies -670.957863 Eh
Sum of electronic and thermal Free Energies -671.023984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4171 2.2158 0.1982 2.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9185 -90.6299 -98.3495 3.8211 3.3566 6.0014

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