GENERAL INFO

Title: 000213371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO
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: -715.556749686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8072 0.6099 0.4457 1.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1367 -100.2269 -106.0850 -1.4472 0.2885 -3.1562

JOB |

Energies

Energy Value Units
SCF Done: -715.556763472 Eh
Zero-point correction 0.368953 Eh
Thermal correction to Energy 0.388661 Eh
Thermal correction to Enthalpy 0.389605 Eh
Thermal correction to Gibbs Free Energy 0.315546 Eh
Sum of electronic and zero-point Energies -715.187810 Eh
Sum of electronic and thermal Energies -715.168102 Eh
Sum of electronic and thermal Enthalpies -715.167158 Eh
Sum of electronic and thermal Free Energies -715.241217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8090 -0.4965 0.5674 1.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6183 -99.2059 -107.1132 -1.3080 -0.1222 1.6325

Report data Creative Commons License
This HTML file Creative Commons License