GENERAL INFO

Title: 000101156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 37 N 1 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: -951.055546196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4540 -0.6848 -0.5998 1.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8579 -151.3896 -147.0599 -7.7098 -2.3056 -7.8538

JOB |

Energies

Energy Value Units
SCF Done: -951.055516361 Eh
Zero-point correction 0.534173 Eh
Thermal correction to Energy 0.561654 Eh
Thermal correction to Enthalpy 0.562598 Eh
Thermal correction to Gibbs Free Energy 0.470855 Eh
Sum of electronic and zero-point Energies -950.521343 Eh
Sum of electronic and thermal Energies -950.493862 Eh
Sum of electronic and thermal Enthalpies -950.492918 Eh
Sum of electronic and thermal Free Energies -950.584661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3783 -0.7970 -0.6369 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7977 -152.2034 -147.5312 -6.0180 -1.6460 -8.2319

Report data Creative Commons License
This HTML file Creative Commons License