GENERAL INFO

Title: 000268823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O4
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: -1186.56729862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2266 1.4518 -0.6006 5.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3702 -155.1480 -149.0696 7.3206 17.8352 0.6595

JOB |

Energies

Energy Value Units
SCF Done: -1186.56729047 Eh
Zero-point correction 0.432429 Eh
Thermal correction to Energy 0.455381 Eh
Thermal correction to Enthalpy 0.456325 Eh
Thermal correction to Gibbs Free Energy 0.379232 Eh
Sum of electronic and zero-point Energies -1186.134861 Eh
Sum of electronic and thermal Energies -1186.111910 Eh
Sum of electronic and thermal Enthalpies -1186.110965 Eh
Sum of electronic and thermal Free Energies -1186.188058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1278 1.8269 0.3924 5.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4235 -155.3645 -148.7440 -4.1823 18.5771 1.4164

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