GENERAL INFO

Title: 000210584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O
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: -823.781492789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6439 4.7759 -1.4598 5.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3275 -117.4900 -112.2306 22.0052 -4.2372 3.0421

JOB |

Energies

Energy Value Units
SCF Done: -823.781496900 Eh
Zero-point correction 0.360485 Eh
Thermal correction to Energy 0.379885 Eh
Thermal correction to Enthalpy 0.380829 Eh
Thermal correction to Gibbs Free Energy 0.311244 Eh
Sum of electronic and zero-point Energies -823.421012 Eh
Sum of electronic and thermal Energies -823.401612 Eh
Sum of electronic and thermal Enthalpies -823.400668 Eh
Sum of electronic and thermal Free Energies -823.470252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5998 -4.9735 -0.5110 5.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3668 -118.9056 -111.1801 23.5218 0.6918 -0.7796

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