GENERAL INFO

Title: 000229282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141713
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: -715.558819427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2344 0.3310 0.7474 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7226 -100.9391 -108.4927 -2.1481 1.7894 0.6800

JOB |

Energies

Energy Value Units
SCF Done: -715.558828195 Eh
Zero-point correction 0.367255 Eh
Thermal correction to Energy 0.386032 Eh
Thermal correction to Enthalpy 0.386976 Eh
Thermal correction to Gibbs Free Energy 0.321665 Eh
Sum of electronic and zero-point Energies -715.191573 Eh
Sum of electronic and thermal Energies -715.172796 Eh
Sum of electronic and thermal Enthalpies -715.171852 Eh
Sum of electronic and thermal Free Energies -715.237163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 -0.2851 -0.7273 1.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3696 -101.0810 -108.1413 2.3321 -2.1692 1.2240

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