GENERAL INFO

Title: 000055209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.364421637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2835 -0.6360 3.3110 10.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6350 -101.1594 -117.6847 11.7395 -4.8953 2.3182

JOB |

Energies

Energy Value Units
SCF Done: -885.364364383 Eh
Zero-point correction 0.412332 Eh
Thermal correction to Energy 0.435635 Eh
Thermal correction to Enthalpy 0.436579 Eh
Thermal correction to Gibbs Free Energy 0.359613 Eh
Sum of electronic and zero-point Energies -884.952032 Eh
Sum of electronic and thermal Energies -884.928729 Eh
Sum of electronic and thermal Enthalpies -884.927785 Eh
Sum of electronic and thermal Free Energies -885.004751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1046 1.4772 2.6499 10.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6888 -102.3077 -118.6971 4.2434 -2.3052 1.4242

Report data Creative Commons License
This HTML file Creative Commons License