GENERAL INFO

Title: 000248800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO
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: -715.566510401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7783 -2.5953 -1.0585 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3227 -104.9048 -107.6712 2.1915 7.5349 -4.5397

JOB |

Energies

Energy Value Units
SCF Done: -715.566515641 Eh
Zero-point correction 0.368676 Eh
Thermal correction to Energy 0.388328 Eh
Thermal correction to Enthalpy 0.389272 Eh
Thermal correction to Gibbs Free Energy 0.317569 Eh
Sum of electronic and zero-point Energies -715.197839 Eh
Sum of electronic and thermal Energies -715.178187 Eh
Sum of electronic and thermal Enthalpies -715.177243 Eh
Sum of electronic and thermal Free Energies -715.248946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 -2.6974 0.8818 2.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0516 -105.5864 -106.9630 -3.0216 7.5348 4.4457

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