GENERAL INFO

Title: 000290000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182939
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: -1186.58565643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3757 3.0394 1.5853 3.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7026 -144.2085 -149.6211 -10.5513 -2.3473 -0.8852

JOB |

Energies

Energy Value Units
SCF Done: -1186.58567186 Eh
Zero-point correction 0.430863 Eh
Thermal correction to Energy 0.455253 Eh
Thermal correction to Enthalpy 0.456198 Eh
Thermal correction to Gibbs Free Energy 0.373959 Eh
Sum of electronic and zero-point Energies -1186.154809 Eh
Sum of electronic and thermal Energies -1186.130419 Eh
Sum of electronic and thermal Enthalpies -1186.129474 Eh
Sum of electronic and thermal Free Energies -1186.211713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 -3.1164 1.4455 3.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2585 -145.5750 -149.4686 -10.8260 2.4399 1.1839

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