GENERAL INFO

Title: 000283091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.237077910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 -1.2281 3.4677 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0856 -103.8303 -104.0080 5.0718 -0.5791 -0.2949

JOB |

Energies

Energy Value Units
SCF Done: -713.236961412 Eh
Zero-point correction 0.328307 Eh
Thermal correction to Energy 0.344766 Eh
Thermal correction to Enthalpy 0.345710 Eh
Thermal correction to Gibbs Free Energy 0.282239 Eh
Sum of electronic and zero-point Energies -712.908654 Eh
Sum of electronic and thermal Energies -712.892196 Eh
Sum of electronic and thermal Enthalpies -712.891251 Eh
Sum of electronic and thermal Free Energies -712.954722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1353 -0.3009 -3.6698 3.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7372 -104.3606 -104.0466 -4.3081 -2.4375 0.0229

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