GENERAL INFO

Title: 000133286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -1126.16171990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1894 1.1434 -1.5959 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6359 -153.8448 -152.2152 -14.1349 -31.1413 2.3202

JOB |

Energies

Energy Value Units
SCF Done: -1126.16176321 Eh
Zero-point correction 0.381934 Eh
Thermal correction to Energy 0.409220 Eh
Thermal correction to Enthalpy 0.410164 Eh
Thermal correction to Gibbs Free Energy 0.321894 Eh
Sum of electronic and zero-point Energies -1125.779829 Eh
Sum of electronic and thermal Energies -1125.752543 Eh
Sum of electronic and thermal Enthalpies -1125.751599 Eh
Sum of electronic and thermal Free Energies -1125.839870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3381 -0.3128 1.9175 1.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6321 -150.8011 -157.8992 27.3882 17.6452 0.5037

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