GENERAL INFO

Title: 000280975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.416971346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0199 1.8065 3.1091 3.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2042 -103.5341 -105.5711 0.0444 0.0928 -2.0625

JOB |

Energies

Energy Value Units
SCF Done: -714.416954260 Eh
Zero-point correction 0.353871 Eh
Thermal correction to Energy 0.368902 Eh
Thermal correction to Enthalpy 0.369846 Eh
Thermal correction to Gibbs Free Energy 0.310867 Eh
Sum of electronic and zero-point Energies -714.063084 Eh
Sum of electronic and thermal Energies -714.048053 Eh
Sum of electronic and thermal Enthalpies -714.047109 Eh
Sum of electronic and thermal Free Energies -714.106087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 3.0786 -1.8581 3.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2048 -105.6853 -103.5294 0.0471 0.0886 2.0916

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