GENERAL INFO

Title: 000255909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O
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: -822.564673657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2319 2.2354 1.4297 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8189 -108.1841 -117.0070 20.1107 13.3343 4.1424

JOB |

Energies

Energy Value Units
SCF Done: -822.564716791 Eh
Zero-point correction 0.337581 Eh
Thermal correction to Energy 0.355239 Eh
Thermal correction to Enthalpy 0.356183 Eh
Thermal correction to Gibbs Free Energy 0.290732 Eh
Sum of electronic and zero-point Energies -822.227136 Eh
Sum of electronic and thermal Energies -822.209478 Eh
Sum of electronic and thermal Enthalpies -822.208533 Eh
Sum of electronic and thermal Free Energies -822.273985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1823 -2.6552 0.5555 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5809 -108.7022 -117.3884 -23.9619 3.4394 -3.0820

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