GENERAL INFO

Title: 000199078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119048
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: -1126.30972243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9117 0.6308 1.9266 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5763 -161.0749 -139.2743 18.2703 2.0959 7.1581

JOB |

Energies

Energy Value Units
SCF Done: -1126.30971301 Eh
Zero-point correction 0.394490 Eh
Thermal correction to Energy 0.416688 Eh
Thermal correction to Enthalpy 0.417632 Eh
Thermal correction to Gibbs Free Energy 0.339436 Eh
Sum of electronic and zero-point Energies -1125.915223 Eh
Sum of electronic and thermal Energies -1125.893025 Eh
Sum of electronic and thermal Enthalpies -1125.892081 Eh
Sum of electronic and thermal Free Energies -1125.970277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8902 -1.2311 1.6359 2.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1946 -154.3128 -145.6494 18.2402 3.5082 -12.1848

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