GENERAL INFO

Title: 000100094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1160.08633511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5543 2.3059 -0.5506 5.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9929 -142.2137 -135.5653 3.4414 -6.6717 -2.7674

JOB |

Energies

Energy Value Units
SCF Done: -1160.08625102 Eh
Zero-point correction 0.338182 Eh
Thermal correction to Energy 0.361224 Eh
Thermal correction to Enthalpy 0.362168 Eh
Thermal correction to Gibbs Free Energy 0.282284 Eh
Sum of electronic and zero-point Energies -1159.748069 Eh
Sum of electronic and thermal Energies -1159.725027 Eh
Sum of electronic and thermal Enthalpies -1159.724083 Eh
Sum of electronic and thermal Free Energies -1159.803967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6301 -1.4485 1.6817 5.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9001 -134.8867 -139.0631 8.8714 5.6391 6.2664

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