GENERAL INFO

Title: 000059211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -867.798379792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8192 -0.5828 -0.5900 1.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6322 -119.0199 -133.8350 -1.9848 2.0030 1.5915

JOB |

Energies

Energy Value Units
SCF Done: -867.798377074 Eh
Zero-point correction 0.392569 Eh
Thermal correction to Energy 0.413973 Eh
Thermal correction to Enthalpy 0.414918 Eh
Thermal correction to Gibbs Free Energy 0.338635 Eh
Sum of electronic and zero-point Energies -867.405808 Eh
Sum of electronic and thermal Energies -867.384404 Eh
Sum of electronic and thermal Enthalpies -867.383459 Eh
Sum of electronic and thermal Free Energies -867.459742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7525 -0.4097 0.8715 1.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4015 -120.0422 -132.9544 1.0054 -1.8749 -3.8695

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