GENERAL INFO

Title: 000026629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.576737093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2768 3.6077 0.0146 4.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1323 -109.5675 -112.7809 -17.5350 -0.2686 -0.3169

JOB |

Energies

Energy Value Units
SCF Done: -789.576725391 Eh
Zero-point correction 0.351612 Eh
Thermal correction to Energy 0.371973 Eh
Thermal correction to Enthalpy 0.372917 Eh
Thermal correction to Gibbs Free Energy 0.298940 Eh
Sum of electronic and zero-point Energies -789.225113 Eh
Sum of electronic and thermal Energies -789.204752 Eh
Sum of electronic and thermal Enthalpies -789.203808 Eh
Sum of electronic and thermal Free Energies -789.277786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2795 -3.6057 -0.0452 4.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8114 -109.8252 -112.7715 -18.4596 0.0545 0.2627

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