GENERAL INFO

Title: 000188239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -1098.95661583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3155 1.5485 2.0277 2.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1361 -141.6273 -159.1803 -3.5847 -5.0843 -2.4020

JOB |

Energies

Energy Value Units
SCF Done: -1098.95663379 Eh
Zero-point correction 0.502455 Eh
Thermal correction to Energy 0.528920 Eh
Thermal correction to Enthalpy 0.529864 Eh
Thermal correction to Gibbs Free Energy 0.447103 Eh
Sum of electronic and zero-point Energies -1098.454179 Eh
Sum of electronic and thermal Energies -1098.427714 Eh
Sum of electronic and thermal Enthalpies -1098.426769 Eh
Sum of electronic and thermal Free Energies -1098.509531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2045 -1.5963 -2.0592 2.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4225 -141.8437 -159.3353 3.5234 4.4369 -2.6262

Report data Creative Commons License
This HTML file Creative Commons License