GENERAL INFO

Title: 000272404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2
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: -790.726995718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3753 -2.4461 3.5559 4.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5157 -108.2513 -119.1283 11.6559 4.5840 4.1650

JOB |

Energies

Energy Value Units
SCF Done: -790.726738338 Eh
Zero-point correction 0.375964 Eh
Thermal correction to Energy 0.394765 Eh
Thermal correction to Enthalpy 0.395710 Eh
Thermal correction to Gibbs Free Energy 0.324652 Eh
Sum of electronic and zero-point Energies -790.350774 Eh
Sum of electronic and thermal Energies -790.331973 Eh
Sum of electronic and thermal Enthalpies -790.331029 Eh
Sum of electronic and thermal Free Energies -790.402086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2466 3.0802 -3.1196 4.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3169 -110.5159 -117.2328 -10.7119 -6.6500 5.7494

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