GENERAL INFO

Title: 000091471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 1
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: -769.698542819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6838 -2.7432 -3.6396 4.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9295 -109.4767 -112.9825 7.8001 7.4128 -7.0361

JOB |

Energies

Energy Value Units
SCF Done: -769.698663334 Eh
Zero-point correction 0.372760 Eh
Thermal correction to Energy 0.387802 Eh
Thermal correction to Enthalpy 0.388746 Eh
Thermal correction to Gibbs Free Energy 0.331369 Eh
Sum of electronic and zero-point Energies -769.325904 Eh
Sum of electronic and thermal Energies -769.310862 Eh
Sum of electronic and thermal Enthalpies -769.309917 Eh
Sum of electronic and thermal Free Energies -769.367294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4758 1.8444 -4.2460 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1016 -106.1003 -117.5745 -2.5035 10.2153 5.3000

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