GENERAL INFO

Title: 000218359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O4
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: -1203.83159813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7889 -0.8571 1.9135 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4073 -161.3465 -134.2548 -14.8970 -3.4601 2.7218

JOB |

Energies

Energy Value Units
SCF Done: -1203.83158484 Eh
Zero-point correction 0.438356 Eh
Thermal correction to Energy 0.464176 Eh
Thermal correction to Enthalpy 0.465120 Eh
Thermal correction to Gibbs Free Energy 0.378935 Eh
Sum of electronic and zero-point Energies -1203.393228 Eh
Sum of electronic and thermal Energies -1203.367409 Eh
Sum of electronic and thermal Enthalpies -1203.366465 Eh
Sum of electronic and thermal Free Energies -1203.452650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9451 -1.5965 0.1060 6.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8775 -133.7310 -157.9436 -8.5980 -12.2752 3.0317

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