GENERAL INFO

Title: 000130299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 4
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: -1240.69653779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7790 -3.4652 -5.4863 7.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6259 -158.6322 -153.0958 -7.8603 18.6157 1.6160

JOB |

Energies

Energy Value Units
SCF Done: -1240.69652952 Eh
Zero-point correction 0.420031 Eh
Thermal correction to Energy 0.448218 Eh
Thermal correction to Enthalpy 0.449163 Eh
Thermal correction to Gibbs Free Energy 0.355106 Eh
Sum of electronic and zero-point Energies -1240.276498 Eh
Sum of electronic and thermal Energies -1240.248311 Eh
Sum of electronic and thermal Enthalpies -1240.247367 Eh
Sum of electronic and thermal Free Energies -1240.341423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9446 -2.5621 -5.8811 7.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1298 -158.7765 -152.1744 -10.7604 18.2513 0.3179

Report data Creative Commons License
This HTML file Creative Commons License