GENERAL INFO

Title: 000250413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157274
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: -714.379605953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3167 2.7613 0.8690 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9511 -102.3233 -105.1163 -2.2684 -3.2349 -4.0916

JOB |

Energies

Energy Value Units
SCF Done: -714.379615567 Eh
Zero-point correction 0.349367 Eh
Thermal correction to Energy 0.366499 Eh
Thermal correction to Enthalpy 0.367443 Eh
Thermal correction to Gibbs Free Energy 0.304214 Eh
Sum of electronic and zero-point Energies -714.030249 Eh
Sum of electronic and thermal Energies -714.013116 Eh
Sum of electronic and thermal Enthalpies -714.012172 Eh
Sum of electronic and thermal Free Energies -714.075402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2708 2.8872 0.2672 2.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8802 -104.4652 -103.2373 -2.6805 -2.6501 -4.2407

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