GENERAL INFO

Title: 000024031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -788.328631730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6790 -0.8194 -1.1353 2.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7607 -109.9688 -105.9620 3.8599 3.4683 -0.5946

JOB |

Energies

Energy Value Units
SCF Done: -788.328624775 Eh
Zero-point correction 0.334343 Eh
Thermal correction to Energy 0.350606 Eh
Thermal correction to Enthalpy 0.351550 Eh
Thermal correction to Gibbs Free Energy 0.288453 Eh
Sum of electronic and zero-point Energies -787.994282 Eh
Sum of electronic and thermal Energies -787.978019 Eh
Sum of electronic and thermal Enthalpies -787.977075 Eh
Sum of electronic and thermal Free Energies -788.040171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6559 -0.8638 -1.1360 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5058 -110.0114 -105.8197 3.8440 3.2924 -0.3879

Report data Creative Commons License
This HTML file Creative Commons License