GENERAL INFO

Title: 000280983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176192
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: -600.265471070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5458 -3.5183 -0.4929 3.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9716 -94.9152 -87.0517 -1.0972 0.4713 1.3658

JOB |

Energies

Energy Value Units
SCF Done: -600.265495223 Eh
Zero-point correction 0.333084 Eh
Thermal correction to Energy 0.349024 Eh
Thermal correction to Enthalpy 0.349968 Eh
Thermal correction to Gibbs Free Energy 0.287767 Eh
Sum of electronic and zero-point Energies -599.932411 Eh
Sum of electronic and thermal Energies -599.916472 Eh
Sum of electronic and thermal Enthalpies -599.915527 Eh
Sum of electronic and thermal Free Energies -599.977728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5171 2.5388 -2.5023 3.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7604 -93.4284 -88.8477 -0.8730 0.1668 3.5319

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