GENERAL INFO

Title: 000206873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O2
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: -897.730681442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5106 -4.5295 -0.2723 5.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6711 -113.4523 -122.5834 -6.8515 -0.5202 -3.5966

JOB |

Energies

Energy Value Units
SCF Done: -897.730714984 Eh
Zero-point correction 0.341484 Eh
Thermal correction to Energy 0.361571 Eh
Thermal correction to Enthalpy 0.362515 Eh
Thermal correction to Gibbs Free Energy 0.291083 Eh
Sum of electronic and zero-point Energies -897.389231 Eh
Sum of electronic and thermal Energies -897.369144 Eh
Sum of electronic and thermal Enthalpies -897.368200 Eh
Sum of electronic and thermal Free Energies -897.439632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9777 4.8984 0.2193 5.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9166 -112.9670 -122.5849 5.9397 0.6552 -3.6130

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