GENERAL INFO

Title: 000276957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO
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: -484.850603720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0113 1.2584 1.0742 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0678 -73.5357 -67.3324 -4.3170 -6.5277 -3.1304

JOB |

Energies

Energy Value Units
SCF Done: -484.850583366 Eh
Zero-point correction 0.289318 Eh
Thermal correction to Energy 0.303644 Eh
Thermal correction to Enthalpy 0.304588 Eh
Thermal correction to Gibbs Free Energy 0.247182 Eh
Sum of electronic and zero-point Energies -484.561265 Eh
Sum of electronic and thermal Energies -484.546939 Eh
Sum of electronic and thermal Enthalpies -484.545995 Eh
Sum of electronic and thermal Free Energies -484.603402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0418 1.3128 -0.9757 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3889 -73.7158 -66.6024 4.6353 -5.8428 2.4759

Report data Creative Commons License
This HTML file Creative Commons License