GENERAL INFO

Title: 000047147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -925.440798275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4997 0.4571 -0.2436 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4044 -129.1074 -129.2283 2.5439 3.6927 1.5366

JOB |

Energies

Energy Value Units
SCF Done: -925.440666404 Eh
Zero-point correction 0.454536 Eh
Thermal correction to Energy 0.478042 Eh
Thermal correction to Enthalpy 0.478986 Eh
Thermal correction to Gibbs Free Energy 0.399392 Eh
Sum of electronic and zero-point Energies -924.986131 Eh
Sum of electronic and thermal Energies -924.962625 Eh
Sum of electronic and thermal Enthalpies -924.961681 Eh
Sum of electronic and thermal Free Energies -925.041275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4913 -2.8016 0.6874 4.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1912 -131.4967 -127.4058 2.4789 1.2758 -3.3431

Report data Creative Commons License
This HTML file Creative Commons License