GENERAL INFO

Title: 000291447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181852
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: -444.452407246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8515 -2.9970 2.2937 3.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5389 -66.5971 -62.4660 3.6838 -5.7596 2.4736

JOB |

Energies

Energy Value Units
SCF Done: -444.452488854 Eh
Zero-point correction 0.239456 Eh
Thermal correction to Energy 0.252459 Eh
Thermal correction to Enthalpy 0.253403 Eh
Thermal correction to Gibbs Free Energy 0.200214 Eh
Sum of electronic and zero-point Energies -444.213033 Eh
Sum of electronic and thermal Energies -444.200030 Eh
Sum of electronic and thermal Enthalpies -444.199085 Eh
Sum of electronic and thermal Free Energies -444.252274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0989 -2.9527 2.2455 3.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6968 -64.9262 -64.0492 4.5281 -6.1029 1.8339

Report data Creative Commons License
This HTML file Creative Commons License