GENERAL INFO

Title: 000060502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1163.40831106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0331 -0.2986 1.5018 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3804 -141.9235 -154.1149 1.7535 -3.5117 -7.0427

JOB |

Energies

Energy Value Units
SCF Done: -1163.40830172 Eh
Zero-point correction 0.386592 Eh
Thermal correction to Energy 0.411906 Eh
Thermal correction to Enthalpy 0.412850 Eh
Thermal correction to Gibbs Free Energy 0.328444 Eh
Sum of electronic and zero-point Energies -1163.021710 Eh
Sum of electronic and thermal Energies -1162.996396 Eh
Sum of electronic and thermal Enthalpies -1162.995452 Eh
Sum of electronic and thermal Free Energies -1163.079858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1178 -0.2199 1.3946 2.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2081 -141.4092 -155.3177 2.0409 -2.9750 -5.9505

Report data Creative Commons License
This HTML file Creative Commons License