GENERAL INFO

Title: 000132519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1297.19176995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2846 -3.5356 -1.5457 4.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9952 -164.5872 -167.8962 -22.6769 5.4590 20.6673

JOB |

Energies

Energy Value Units
SCF Done: -1297.19174784 Eh
Zero-point correction 0.460642 Eh
Thermal correction to Energy 0.489959 Eh
Thermal correction to Enthalpy 0.490903 Eh
Thermal correction to Gibbs Free Energy 0.397458 Eh
Sum of electronic and zero-point Energies -1296.731106 Eh
Sum of electronic and thermal Energies -1296.701789 Eh
Sum of electronic and thermal Enthalpies -1296.700845 Eh
Sum of electronic and thermal Free Energies -1296.794290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0701 -3.0018 -1.7983 4.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2584 -178.9735 -165.7647 -21.8827 -1.5231 22.0771

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