GENERAL INFO

Title: 000056721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -976.257136076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4140 -0.7666 0.6823 2.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2310 -131.4512 -135.2639 -6.6092 -1.4154 -6.8403

JOB |

Energies

Energy Value Units
SCF Done: -976.257040015 Eh
Zero-point correction 0.395767 Eh
Thermal correction to Energy 0.418271 Eh
Thermal correction to Enthalpy 0.419215 Eh
Thermal correction to Gibbs Free Energy 0.342031 Eh
Sum of electronic and zero-point Energies -975.861273 Eh
Sum of electronic and thermal Energies -975.838769 Eh
Sum of electronic and thermal Enthalpies -975.837825 Eh
Sum of electronic and thermal Free Energies -975.915009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3924 0.8562 0.6502 2.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5757 -133.5803 -133.9216 -5.1857 -0.3586 7.3739

Report data Creative Commons License
This HTML file Creative Commons License