GENERAL INFO

Title: 000201863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -730.393715810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4369 -2.0604 -1.1287 2.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2220 -111.8865 -102.0943 0.3077 3.2757 -3.3742

JOB |

Energies

Energy Value Units
SCF Done: -730.393665225 Eh
Zero-point correction 0.338406 Eh
Thermal correction to Energy 0.355058 Eh
Thermal correction to Enthalpy 0.356002 Eh
Thermal correction to Gibbs Free Energy 0.292626 Eh
Sum of electronic and zero-point Energies -730.055259 Eh
Sum of electronic and thermal Energies -730.038607 Eh
Sum of electronic and thermal Enthalpies -730.037663 Eh
Sum of electronic and thermal Free Energies -730.101039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4359 -2.2348 0.7269 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6538 -112.6643 -101.3175 -1.4943 3.0464 1.1532

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