GENERAL INFO

Title: 000214389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128023
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: -715.553995752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5597 -0.2447 -1.8925 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9880 -106.4597 -100.0950 -1.7326 8.7293 -0.3862

JOB |

Energies

Energy Value Units
SCF Done: -715.553935451 Eh
Zero-point correction 0.367549 Eh
Thermal correction to Energy 0.386470 Eh
Thermal correction to Enthalpy 0.387414 Eh
Thermal correction to Gibbs Free Energy 0.320055 Eh
Sum of electronic and zero-point Energies -715.186387 Eh
Sum of electronic and thermal Energies -715.167465 Eh
Sum of electronic and thermal Enthalpies -715.166521 Eh
Sum of electronic and thermal Free Energies -715.233881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4830 0.1715 -1.9213 1.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2926 -106.5152 -100.8793 -1.7895 -8.7454 0.3243

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