GENERAL INFO

Title: 000126079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1330.73965354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7641 -2.2251 -0.7368 5.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4620 -165.2498 -165.0208 25.1982 -1.6801 -0.2372

JOB |

Energies

Energy Value Units
SCF Done: -1330.73964893 Eh
Zero-point correction 0.392610 Eh
Thermal correction to Energy 0.420031 Eh
Thermal correction to Enthalpy 0.420975 Eh
Thermal correction to Gibbs Free Energy 0.329788 Eh
Sum of electronic and zero-point Energies -1330.347039 Eh
Sum of electronic and thermal Energies -1330.319618 Eh
Sum of electronic and thermal Enthalpies -1330.318674 Eh
Sum of electronic and thermal Free Energies -1330.409861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7678 -2.1864 0.8238 5.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6845 -165.3883 -164.9451 -25.4201 -0.7896 -0.1833

Report data Creative Commons License
This HTML file Creative Commons License