GENERAL INFO

Title: 000135470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1294.80154637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5493 3.2104 -0.0155 3.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6449 -140.9492 -167.5055 13.3811 9.5038 0.3556

JOB |

Energies

Energy Value Units
SCF Done: -1294.80155136 Eh
Zero-point correction 0.415593 Eh
Thermal correction to Energy 0.442647 Eh
Thermal correction to Enthalpy 0.443591 Eh
Thermal correction to Gibbs Free Energy 0.356677 Eh
Sum of electronic and zero-point Energies -1294.385958 Eh
Sum of electronic and thermal Energies -1294.358904 Eh
Sum of electronic and thermal Enthalpies -1294.357960 Eh
Sum of electronic and thermal Free Energies -1294.444875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5642 -3.2079 -0.0068 3.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5178 -141.8099 -167.7567 13.4707 -9.1566 -0.2288

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