GENERAL INFO

Title: 000147925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 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: -1295.91115261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0023 -0.0134 0.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5896 -132.4399 -173.0329 45.3908 17.7409 0.1782

JOB |

Energies

Energy Value Units
SCF Done: -1295.91119893 Eh
Zero-point correction 0.436592 Eh
Thermal correction to Energy 0.465876 Eh
Thermal correction to Enthalpy 0.466820 Eh
Thermal correction to Gibbs Free Energy 0.372946 Eh
Sum of electronic and zero-point Energies -1295.474607 Eh
Sum of electronic and thermal Energies -1295.445323 Eh
Sum of electronic and thermal Enthalpies -1295.444379 Eh
Sum of electronic and thermal Free Energies -1295.538253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0032 -0.0132 0.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9582 -132.9078 -173.1982 44.1010 20.5310 2.5021

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