GENERAL INFO

Title: 000211543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O
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: -784.502111133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4172 2.3836 -0.7327 3.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1720 -111.7364 -106.5951 -3.9962 3.1437 8.2278

JOB |

Energies

Energy Value Units
SCF Done: -784.502018967 Eh
Zero-point correction 0.329418 Eh
Thermal correction to Energy 0.347920 Eh
Thermal correction to Enthalpy 0.348864 Eh
Thermal correction to Gibbs Free Energy 0.282474 Eh
Sum of electronic and zero-point Energies -784.172601 Eh
Sum of electronic and thermal Energies -784.154099 Eh
Sum of electronic and thermal Enthalpies -784.153155 Eh
Sum of electronic and thermal Free Energies -784.219545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3915 1.9891 1.5447 3.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9571 -104.7816 -113.2822 2.5347 4.9723 -7.5412

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