GENERAL INFO

Title: 000278957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N3O
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: -748.854386095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0181 -0.2762 -6.0439 6.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7201 -107.4848 -107.2192 -0.6480 -24.5628 2.6305

JOB |

Energies

Energy Value Units
SCF Done: -748.854367154 Eh
Zero-point correction 0.368515 Eh
Thermal correction to Energy 0.388444 Eh
Thermal correction to Enthalpy 0.389388 Eh
Thermal correction to Gibbs Free Energy 0.317973 Eh
Sum of electronic and zero-point Energies -748.485852 Eh
Sum of electronic and thermal Energies -748.465923 Eh
Sum of electronic and thermal Enthalpies -748.464979 Eh
Sum of electronic and thermal Free Energies -748.536395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0625 -0.3782 6.0381 6.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0601 -107.3965 -108.3882 1.1376 -24.7301 -2.6090

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