GENERAL INFO

Title: 000228181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO
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: -638.251419565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1363 0.8974 -0.0009 0.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2847 -89.1209 -93.4449 -0.8692 -0.0141 0.0474

JOB |

Energies

Energy Value Units
SCF Done: -638.251419011 Eh
Zero-point correction 0.339957 Eh
Thermal correction to Energy 0.355059 Eh
Thermal correction to Enthalpy 0.356003 Eh
Thermal correction to Gibbs Free Energy 0.297440 Eh
Sum of electronic and zero-point Energies -637.911462 Eh
Sum of electronic and thermal Energies -637.896360 Eh
Sum of electronic and thermal Enthalpies -637.895416 Eh
Sum of electronic and thermal Free Energies -637.953979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1381 -0.8971 -0.0006 0.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2835 -89.1551 -93.4449 -0.8659 0.0149 -0.0480

Report data Creative Commons License
This HTML file Creative Commons License