GENERAL INFO

Title: 000088832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -769.691128655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4957 1.5641 -3.1008 3.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2298 -111.2565 -108.1983 -3.7378 -2.4915 5.7954

JOB |

Energies

Energy Value Units
SCF Done: -769.691107399 Eh
Zero-point correction 0.362103 Eh
Thermal correction to Energy 0.382653 Eh
Thermal correction to Enthalpy 0.383598 Eh
Thermal correction to Gibbs Free Energy 0.310512 Eh
Sum of electronic and zero-point Energies -769.329004 Eh
Sum of electronic and thermal Energies -769.308454 Eh
Sum of electronic and thermal Enthalpies -769.307510 Eh
Sum of electronic and thermal Free Energies -769.380595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4661 2.6129 -2.2941 3.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0547 -105.8190 -114.0672 -3.9048 -2.2671 4.1067

Report data Creative Commons License
This HTML file Creative Commons License