GENERAL INFO

Title: 000222182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33NO2
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: -909.679393418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5994 0.6881 0.5958 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8095 -125.5679 -137.6507 -0.3076 -7.3342 2.3582

JOB |

Energies

Energy Value Units
SCF Done: -909.679366926 Eh
Zero-point correction 0.482369 Eh
Thermal correction to Energy 0.505754 Eh
Thermal correction to Enthalpy 0.506698 Eh
Thermal correction to Gibbs Free Energy 0.424343 Eh
Sum of electronic and zero-point Energies -909.196998 Eh
Sum of electronic and thermal Energies -909.173613 Eh
Sum of electronic and thermal Enthalpies -909.172669 Eh
Sum of electronic and thermal Free Energies -909.255024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5971 0.7319 -0.5427 1.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5583 -125.2619 -138.2697 1.0508 -6.9758 -1.2771

Report data Creative Commons License
This HTML file Creative Commons License