GENERAL INFO

Title: 000015491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12396
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: -769.658496595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6343 4.2306 -0.4751 4.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7485 -116.3247 -104.8951 -0.2519 0.7373 -0.9822

JOB |

Energies

Energy Value Units
SCF Done: -769.658495411 Eh
Zero-point correction 0.364073 Eh
Thermal correction to Energy 0.383314 Eh
Thermal correction to Enthalpy 0.384258 Eh
Thermal correction to Gibbs Free Energy 0.315163 Eh
Sum of electronic and zero-point Energies -769.294423 Eh
Sum of electronic and thermal Energies -769.275181 Eh
Sum of electronic and thermal Enthalpies -769.274237 Eh
Sum of electronic and thermal Free Energies -769.343333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7808 -4.1551 -0.8037 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8674 -116.4148 -104.8255 0.6174 -0.7168 0.0025

Report data Creative Commons License
This HTML file Creative Commons License