GENERAL INFO

Title: 000211393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O5
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: -1222.41773504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2806 6.7819 0.8104 6.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4508 -163.0641 -150.1607 -4.3645 7.7508 10.0683

JOB |

Energies

Energy Value Units
SCF Done: -1222.41773909 Eh
Zero-point correction 0.400016 Eh
Thermal correction to Energy 0.427350 Eh
Thermal correction to Enthalpy 0.428294 Eh
Thermal correction to Gibbs Free Energy 0.338232 Eh
Sum of electronic and zero-point Energies -1222.017723 Eh
Sum of electronic and thermal Energies -1221.990389 Eh
Sum of electronic and thermal Enthalpies -1221.989445 Eh
Sum of electronic and thermal Free Energies -1222.079507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 -6.6895 -1.2046 6.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2484 -157.0376 -149.7964 -9.9802 -2.0473 11.3057

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