GENERAL INFO

Title: 000231189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO
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: -445.587670744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4820 -2.0788 -0.7024 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0138 -67.0712 -63.4760 6.8848 5.9040 0.1112

JOB |

Energies

Energy Value Units
SCF Done: -445.587649441 Eh
Zero-point correction 0.261194 Eh
Thermal correction to Energy 0.273871 Eh
Thermal correction to Enthalpy 0.274815 Eh
Thermal correction to Gibbs Free Energy 0.222330 Eh
Sum of electronic and zero-point Energies -445.326455 Eh
Sum of electronic and thermal Energies -445.313778 Eh
Sum of electronic and thermal Enthalpies -445.312834 Eh
Sum of electronic and thermal Free Energies -445.365320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 2.0215 -0.8673 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6422 -66.9973 -63.8664 6.4296 -6.5241 0.3394

Report data Creative Commons License
This HTML file Creative Commons License