GENERAL INFO

Title: 000252591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO
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: -757.233743764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8565 -0.8201 -2.6102 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4225 -107.7173 -115.4814 -9.8090 -16.3251 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -757.233810075 Eh
Zero-point correction 0.440345 Eh
Thermal correction to Energy 0.463726 Eh
Thermal correction to Enthalpy 0.464670 Eh
Thermal correction to Gibbs Free Energy 0.382658 Eh
Sum of electronic and zero-point Energies -756.793465 Eh
Sum of electronic and thermal Energies -756.770084 Eh
Sum of electronic and thermal Enthalpies -756.769140 Eh
Sum of electronic and thermal Free Energies -756.851152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8545 1.0770 2.5173 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4164 -107.7444 -115.5509 11.5190 15.7992 -0.7742

Report data Creative Commons License
This HTML file Creative Commons License