GENERAL INFO

Title: 000274275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O2
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: -936.966387822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4503 -3.3727 2.6376 4.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8998 -120.4970 -131.8122 2.7815 1.1500 2.8151

JOB |

Energies

Energy Value Units
SCF Done: -936.966392888 Eh
Zero-point correction 0.368357 Eh
Thermal correction to Energy 0.389946 Eh
Thermal correction to Enthalpy 0.390890 Eh
Thermal correction to Gibbs Free Energy 0.317034 Eh
Sum of electronic and zero-point Energies -936.598036 Eh
Sum of electronic and thermal Energies -936.576447 Eh
Sum of electronic and thermal Enthalpies -936.575503 Eh
Sum of electronic and thermal Free Energies -936.649359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 3.2572 2.7662 4.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6853 -121.0494 -132.2257 2.7057 -0.9733 -2.7681

Report data Creative Commons License
This HTML file Creative Commons License