GENERAL INFO

Title: 000040369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -844.786789318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1165 -1.0200 -0.4637 1.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7953 -113.0719 -115.6698 3.2426 -4.0926 2.2452

JOB |

Energies

Energy Value Units
SCF Done: -844.786801852 Eh
Zero-point correction 0.366770 Eh
Thermal correction to Energy 0.387408 Eh
Thermal correction to Enthalpy 0.388352 Eh
Thermal correction to Gibbs Free Energy 0.314783 Eh
Sum of electronic and zero-point Energies -844.420032 Eh
Sum of electronic and thermal Energies -844.399394 Eh
Sum of electronic and thermal Enthalpies -844.398450 Eh
Sum of electronic and thermal Free Energies -844.472019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1386 -1.0059 -0.4408 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3322 -112.9075 -115.8350 3.4595 -3.9152 2.2222

Report data Creative Commons License
This HTML file Creative Commons License