GENERAL INFO

Title: 000214699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O7
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: -1426.86800400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9880 2.5584 -0.4586 3.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8380 -158.3686 -177.5854 19.6161 5.0326 -9.5619

JOB |

Energies

Energy Value Units
SCF Done: -1426.86790817 Eh
Zero-point correction 0.404874 Eh
Thermal correction to Energy 0.433971 Eh
Thermal correction to Enthalpy 0.434915 Eh
Thermal correction to Gibbs Free Energy 0.343601 Eh
Sum of electronic and zero-point Energies -1426.463035 Eh
Sum of electronic and thermal Energies -1426.433937 Eh
Sum of electronic and thermal Enthalpies -1426.432993 Eh
Sum of electronic and thermal Free Energies -1426.524307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9702 -2.6101 -0.2228 3.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6432 -156.8782 -179.1816 19.6882 -6.5812 7.6025

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