GENERAL INFO

Title: 000276991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO
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: -563.358467855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4012 2.4646 -1.1149 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2383 -89.2940 -81.6285 -9.5817 5.1999 1.2004

JOB |

Energies

Energy Value Units
SCF Done: -563.358464210 Eh
Zero-point correction 0.344406 Eh
Thermal correction to Energy 0.362400 Eh
Thermal correction to Enthalpy 0.363344 Eh
Thermal correction to Gibbs Free Energy 0.295958 Eh
Sum of electronic and zero-point Energies -563.014058 Eh
Sum of electronic and thermal Energies -562.996064 Eh
Sum of electronic and thermal Enthalpies -562.995120 Eh
Sum of electronic and thermal Free Energies -563.062506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3234 2.4604 -1.1489 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6285 -89.7121 -81.7986 -9.4995 5.3479 1.5639

Report data Creative Commons License
This HTML file Creative Commons License