GENERAL INFO

Title: 000054183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 3
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: -982.421775701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4529 -0.8490 2.7289 3.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1628 -136.8085 -135.7843 -4.4360 8.4906 3.1348

JOB |

Energies

Energy Value Units
SCF Done: -982.421779224 Eh
Zero-point correction 0.437617 Eh
Thermal correction to Energy 0.463506 Eh
Thermal correction to Enthalpy 0.464451 Eh
Thermal correction to Gibbs Free Energy 0.375472 Eh
Sum of electronic and zero-point Energies -981.984162 Eh
Sum of electronic and thermal Energies -981.958273 Eh
Sum of electronic and thermal Enthalpies -981.957329 Eh
Sum of electronic and thermal Free Energies -982.046308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4517 -2.7714 0.7009 3.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7945 -135.6856 -135.3469 8.4291 -5.3198 1.2583

Report data Creative Commons License
This HTML file Creative Commons License