GENERAL INFO

Title: 000258983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160590
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: -784.519889776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4882 -1.0534 -3.9208 4.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9285 -99.6692 -112.4899 1.5460 20.6055 -3.9461

JOB |

Energies

Energy Value Units
SCF Done: -784.519892665 Eh
Zero-point correction 0.331369 Eh
Thermal correction to Energy 0.349729 Eh
Thermal correction to Enthalpy 0.350673 Eh
Thermal correction to Gibbs Free Energy 0.282597 Eh
Sum of electronic and zero-point Energies -784.188523 Eh
Sum of electronic and thermal Energies -784.170163 Eh
Sum of electronic and thermal Enthalpies -784.169219 Eh
Sum of electronic and thermal Free Energies -784.237296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5197 0.9748 3.9290 4.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9500 -99.5683 -112.9907 -1.0090 -20.1013 -3.8605

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