GENERAL INFO

Title: 000039651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 1
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: -784.513718379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -2.3216 1.1576 2.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2017 -105.9429 -111.0553 7.0805 2.2617 -2.0548

JOB |

Energies

Energy Value Units
SCF Done: -784.513640022 Eh
Zero-point correction 0.331682 Eh
Thermal correction to Energy 0.349848 Eh
Thermal correction to Enthalpy 0.350792 Eh
Thermal correction to Gibbs Free Energy 0.282687 Eh
Sum of electronic and zero-point Energies -784.181958 Eh
Sum of electronic and thermal Energies -784.163792 Eh
Sum of electronic and thermal Enthalpies -784.162848 Eh
Sum of electronic and thermal Free Energies -784.230953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 2.4371 0.8884 2.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9851 -105.5905 -111.7298 6.1250 -2.9435 1.4344

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