GENERAL INFO

Title: 000056553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
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: -1016.84816116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5662 1.0519 0.6470 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2574 -123.7255 -138.5156 -1.8239 3.0493 1.2058

JOB |

Energies

Energy Value Units
SCF Done: -1016.84812430 Eh
Zero-point correction 0.379107 Eh
Thermal correction to Energy 0.400827 Eh
Thermal correction to Enthalpy 0.401771 Eh
Thermal correction to Gibbs Free Energy 0.325583 Eh
Sum of electronic and zero-point Energies -1016.469018 Eh
Sum of electronic and thermal Energies -1016.447298 Eh
Sum of electronic and thermal Enthalpies -1016.446353 Eh
Sum of electronic and thermal Free Energies -1016.522541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 0.8656 0.6661 1.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4340 -123.8303 -138.3371 -0.4546 3.4301 2.4158

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