GENERAL INFO

Title: 000241935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146765
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: -600.191256203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2767 0.3637 -0.8730 2.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7050 -83.4569 -88.5494 -0.2194 0.7433 1.6075

JOB |

Energies

Energy Value Units
SCF Done: -600.191260095 Eh
Zero-point correction 0.330367 Eh
Thermal correction to Energy 0.345858 Eh
Thermal correction to Enthalpy 0.346802 Eh
Thermal correction to Gibbs Free Energy 0.289190 Eh
Sum of electronic and zero-point Energies -599.860893 Eh
Sum of electronic and thermal Energies -599.845402 Eh
Sum of electronic and thermal Enthalpies -599.844458 Eh
Sum of electronic and thermal Free Energies -599.902070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2713 -0.4101 0.8664 2.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6519 -83.5560 -88.5135 0.2968 -0.7966 1.7711

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