GENERAL INFO

Title: 000150452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 1 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1167.51127154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.0968 -4.8447 -0.6568 30.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
51.2087 -138.9516 -134.4985 38.7505 17.7874 -3.1181

JOB |

Energies

Energy Value Units
SCF Done: -1167.51117330 Eh
Zero-point correction 0.399894 Eh
Thermal correction to Energy 0.424402 Eh
Thermal correction to Enthalpy 0.425346 Eh
Thermal correction to Gibbs Free Energy 0.343748 Eh
Sum of electronic and zero-point Energies -1167.111280 Eh
Sum of electronic and thermal Energies -1167.086771 Eh
Sum of electronic and thermal Enthalpies -1167.085827 Eh
Sum of electronic and thermal Free Energies -1167.167425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.4430 -6.9538 0.1498 29.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
41.6660 -145.2241 -133.7500 29.2697 10.7338 -3.5482

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