GENERAL INFO

Title: 000048145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 1
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: -785.688038178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 -0.3324 -0.5646 1.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6633 -94.8763 -113.5623 -10.4262 1.2387 3.2097

JOB |

Energies

Energy Value Units
SCF Done: -785.688036657 Eh
Zero-point correction 0.349760 Eh
Thermal correction to Energy 0.370297 Eh
Thermal correction to Enthalpy 0.371241 Eh
Thermal correction to Gibbs Free Energy 0.298752 Eh
Sum of electronic and zero-point Energies -785.338277 Eh
Sum of electronic and thermal Energies -785.317739 Eh
Sum of electronic and thermal Enthalpies -785.316795 Eh
Sum of electronic and thermal Free Energies -785.389285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9200 0.3593 -0.5715 1.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5194 -94.7056 -113.5451 -10.3541 -2.2336 -2.2924

Report data Creative Commons License
This HTML file Creative Commons License