GENERAL INFO

Title: 000265279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H29NO
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: -641.831483806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3174 0.8329 0.6282 1.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5021 -96.6976 -98.2731 -4.8247 -8.8218 -0.1827

JOB |

Energies

Energy Value Units
SCF Done: -641.831473540 Eh
Zero-point correction 0.400614 Eh
Thermal correction to Energy 0.421337 Eh
Thermal correction to Enthalpy 0.422281 Eh
Thermal correction to Gibbs Free Energy 0.348073 Eh
Sum of electronic and zero-point Energies -641.430860 Eh
Sum of electronic and thermal Energies -641.410137 Eh
Sum of electronic and thermal Enthalpies -641.409193 Eh
Sum of electronic and thermal Free Energies -641.483401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 -0.8203 0.6383 1.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6058 -96.5473 -98.3433 -4.7630 8.8606 0.0383

Report data Creative Commons License
This HTML file Creative Commons License