GENERAL INFO

Title: 000006449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3634
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: -1016.85530088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1473 3.0715 0.6342 3.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2092 -144.1477 -133.4422 11.5250 2.5692 5.0477

JOB |

Energies

Energy Value Units
SCF Done: -1016.85530487 Eh
Zero-point correction 0.382228 Eh
Thermal correction to Energy 0.402278 Eh
Thermal correction to Enthalpy 0.403222 Eh
Thermal correction to Gibbs Free Energy 0.334849 Eh
Sum of electronic and zero-point Energies -1016.473076 Eh
Sum of electronic and thermal Energies -1016.453027 Eh
Sum of electronic and thermal Enthalpies -1016.452083 Eh
Sum of electronic and thermal Free Energies -1016.520456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2219 -3.0253 -0.5996 3.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8046 -143.5931 -133.1098 -11.7792 -3.0908 5.4832

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