GENERAL INFO

Title: 000216651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126227
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: -715.583188582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6431 -0.8821 0.2665 1.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8770 -104.8106 -106.4069 -0.0180 -10.2558 0.3607

JOB |

Energies

Energy Value Units
SCF Done: -715.583220503 Eh
Zero-point correction 0.369620 Eh
Thermal correction to Energy 0.389584 Eh
Thermal correction to Enthalpy 0.390528 Eh
Thermal correction to Gibbs Free Energy 0.317892 Eh
Sum of electronic and zero-point Energies -715.213600 Eh
Sum of electronic and thermal Energies -715.193637 Eh
Sum of electronic and thermal Enthalpies -715.192692 Eh
Sum of electronic and thermal Free Energies -715.265328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6334 -0.4830 0.7922 1.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9152 -105.1915 -106.4895 -6.7254 -7.7144 -0.6981

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