GENERAL INFO

Title: 000220794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO
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: -600.197470052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3590 0.2096 0.0490 4.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4706 -87.9207 -87.4282 7.1918 -3.9689 1.3083

JOB |

Energies

Energy Value Units
SCF Done: -600.197512100 Eh
Zero-point correction 0.327801 Eh
Thermal correction to Energy 0.346181 Eh
Thermal correction to Enthalpy 0.347125 Eh
Thermal correction to Gibbs Free Energy 0.277840 Eh
Sum of electronic and zero-point Energies -599.869711 Eh
Sum of electronic and thermal Energies -599.851331 Eh
Sum of electronic and thermal Enthalpies -599.850387 Eh
Sum of electronic and thermal Free Energies -599.919672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3632 -0.0883 0.0375 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9960 -88.3904 -86.2699 4.8003 0.2048 -0.1347

Report data Creative Commons License
This HTML file Creative Commons License