GENERAL INFO

Title: 000026859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 2
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: -897.713756185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4012 -3.5247 4.4922 5.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2975 -119.0895 -120.6166 15.8035 -28.4085 11.9861

JOB |

Energies

Energy Value Units
SCF Done: -897.713732398 Eh
Zero-point correction 0.344176 Eh
Thermal correction to Energy 0.362772 Eh
Thermal correction to Enthalpy 0.363716 Eh
Thermal correction to Gibbs Free Energy 0.292018 Eh
Sum of electronic and zero-point Energies -897.369556 Eh
Sum of electronic and thermal Energies -897.350961 Eh
Sum of electronic and thermal Enthalpies -897.350016 Eh
Sum of electronic and thermal Free Energies -897.421715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4043 2.2579 -5.2434 5.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4863 -112.7567 -127.6327 -7.1044 30.7887 9.3826

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