GENERAL INFO

Title: 000053199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1125.07850094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5392 -1.8790 4.0091 5.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0004 -138.4768 -150.4403 18.2094 -6.9399 11.6365

JOB |

Energies

Energy Value Units
SCF Done: -1125.07844750 Eh
Zero-point correction 0.369915 Eh
Thermal correction to Energy 0.392627 Eh
Thermal correction to Enthalpy 0.393571 Eh
Thermal correction to Gibbs Free Energy 0.318951 Eh
Sum of electronic and zero-point Energies -1124.708532 Eh
Sum of electronic and thermal Energies -1124.685821 Eh
Sum of electronic and thermal Enthalpies -1124.684877 Eh
Sum of electronic and thermal Free Energies -1124.759496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6059 1.5042 -4.1226 5.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9537 -135.3757 -151.9059 -17.8976 8.8898 10.2662

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