GENERAL INFO

Title: 000215419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127409
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: -822.568451086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1852 -0.7567 -1.3945 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6868 -101.9163 -116.6955 13.9241 -1.0028 0.1025

JOB |

Energies

Energy Value Units
SCF Done: -822.568468820 Eh
Zero-point correction 0.338986 Eh
Thermal correction to Energy 0.356903 Eh
Thermal correction to Enthalpy 0.357847 Eh
Thermal correction to Gibbs Free Energy 0.292308 Eh
Sum of electronic and zero-point Energies -822.229483 Eh
Sum of electronic and thermal Energies -822.211566 Eh
Sum of electronic and thermal Enthalpies -822.210622 Eh
Sum of electronic and thermal Free Energies -822.276161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2139 -0.6135 1.4199 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2189 -102.5957 -116.6766 -13.8732 -0.1007 -0.9641

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