GENERAL INFO

Title: 000129868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 5
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: -1275.43286323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2278 0.0444 -1.2299 6.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8723 -178.3058 -154.7759 5.2879 6.1954 -4.8138

JOB |

Energies

Energy Value Units
SCF Done: -1275.43284154 Eh
Zero-point correction 0.381832 Eh
Thermal correction to Energy 0.403714 Eh
Thermal correction to Enthalpy 0.404659 Eh
Thermal correction to Gibbs Free Energy 0.333473 Eh
Sum of electronic and zero-point Energies -1275.051009 Eh
Sum of electronic and thermal Energies -1275.029127 Eh
Sum of electronic and thermal Enthalpies -1275.028183 Eh
Sum of electronic and thermal Free Energies -1275.099369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2377 0.3424 -1.1272 6.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9155 -177.3948 -155.1311 7.1585 -6.3277 4.7119

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