GENERAL INFO

Title: 000277638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27NO
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: -602.605843332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8015 1.4484 -1.4558 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9339 -99.9438 -89.9806 -1.5915 2.0245 8.3734

JOB |

Energies

Energy Value Units
SCF Done: -602.605895465 Eh
Zero-point correction 0.372289 Eh
Thermal correction to Energy 0.390954 Eh
Thermal correction to Enthalpy 0.391898 Eh
Thermal correction to Gibbs Free Energy 0.323468 Eh
Sum of electronic and zero-point Energies -602.233606 Eh
Sum of electronic and thermal Energies -602.214942 Eh
Sum of electronic and thermal Enthalpies -602.213998 Eh
Sum of electronic and thermal Free Energies -602.282427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 -1.6284 1.4012 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6632 -98.1878 -89.6568 -3.4906 5.3129 6.4816

Report data Creative Commons License
This HTML file Creative Commons License