GENERAL INFO

Title: 000028633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -962.593046864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7511 2.7646 -3.0249 4.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3936 -138.0454 -134.2466 -13.8983 2.8461 1.5463

JOB |

Energies

Energy Value Units
SCF Done: -962.592971773 Eh
Zero-point correction 0.450307 Eh
Thermal correction to Energy 0.475744 Eh
Thermal correction to Enthalpy 0.476688 Eh
Thermal correction to Gibbs Free Energy 0.391189 Eh
Sum of electronic and zero-point Energies -962.142665 Eh
Sum of electronic and thermal Energies -962.117228 Eh
Sum of electronic and thermal Enthalpies -962.116284 Eh
Sum of electronic and thermal Free Energies -962.201782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8897 2.4155 -3.1890 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1021 -138.3090 -134.9093 -13.0906 3.1450 2.6231

Report data Creative Commons License
This HTML file Creative Commons License