GENERAL INFO

Title: 000253054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.450257528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6973 -1.5358 -3.4321 3.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2467 -62.6437 -68.6413 -2.2339 -5.7247 -0.3397

JOB |

Energies

Energy Value Units
SCF Done: -444.450236075 Eh
Zero-point correction 0.239998 Eh
Thermal correction to Energy 0.252255 Eh
Thermal correction to Enthalpy 0.253199 Eh
Thermal correction to Gibbs Free Energy 0.200139 Eh
Sum of electronic and zero-point Energies -444.210238 Eh
Sum of electronic and thermal Energies -444.197982 Eh
Sum of electronic and thermal Enthalpies -444.197037 Eh
Sum of electronic and thermal Free Energies -444.250097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6922 -2.9533 2.3287 3.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1760 -66.9898 -63.3427 -5.3340 3.6933 1.3869

Report data Creative Commons License
This HTML file Creative Commons License