GENERAL INFO

Title: 000258984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160596
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: -784.516974479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3175 -2.6827 -3.1926 4.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9567 -104.5218 -108.0540 8.0464 17.4981 -4.4532

JOB |

Energies

Energy Value Units
SCF Done: -784.516967192 Eh
Zero-point correction 0.331842 Eh
Thermal correction to Energy 0.349679 Eh
Thermal correction to Enthalpy 0.350623 Eh
Thermal correction to Gibbs Free Energy 0.285428 Eh
Sum of electronic and zero-point Energies -784.185125 Eh
Sum of electronic and thermal Energies -784.167288 Eh
Sum of electronic and thermal Enthalpies -784.166344 Eh
Sum of electronic and thermal Free Energies -784.231539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2646 2.3332 3.4753 4.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7468 -103.6670 -108.7960 -5.7617 -17.8358 -3.9257

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