GENERAL INFO

Title: 000115444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -805.334056369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5116 3.6946 -1.0516 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2522 -115.6348 -112.4922 -0.6100 -0.3345 -1.6459

JOB |

Energies

Energy Value Units
SCF Done: -805.334056773 Eh
Zero-point correction 0.328173 Eh
Thermal correction to Energy 0.345214 Eh
Thermal correction to Enthalpy 0.346159 Eh
Thermal correction to Gibbs Free Energy 0.281354 Eh
Sum of electronic and zero-point Energies -805.005884 Eh
Sum of electronic and thermal Energies -804.988842 Eh
Sum of electronic and thermal Enthalpies -804.987898 Eh
Sum of electronic and thermal Free Energies -805.052703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5486 -3.8051 0.4903 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4077 -115.4348 -113.0470 -0.2798 0.3519 -2.0400

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