GENERAL INFO

Title: 000159667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96447
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: -1126.29195403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3032 -7.2873 -2.2220 7.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1018 -145.1684 -152.1538 18.3735 -6.3376 -2.3434

JOB |

Energies

Energy Value Units
SCF Done: -1126.29188093 Eh
Zero-point correction 0.388769 Eh
Thermal correction to Energy 0.412929 Eh
Thermal correction to Enthalpy 0.413873 Eh
Thermal correction to Gibbs Free Energy 0.330946 Eh
Sum of electronic and zero-point Energies -1125.903112 Eh
Sum of electronic and thermal Energies -1125.878952 Eh
Sum of electronic and thermal Enthalpies -1125.878008 Eh
Sum of electronic and thermal Free Energies -1125.960934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4108 7.4449 1.5242 7.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4104 -145.9438 -151.6617 -20.1843 7.4957 -2.8879

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