GENERAL INFO

Title: 000225247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N8O4
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: -1514.83956563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0143 0.0087 0.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.0642 -196.1671 -185.3418 1.3820 9.1066 0.2700

JOB |

Energies

Energy Value Units
SCF Done: -1514.83953081 Eh
Zero-point correction 0.461461 Eh
Thermal correction to Energy 0.492433 Eh
Thermal correction to Enthalpy 0.493378 Eh
Thermal correction to Gibbs Free Energy 0.392974 Eh
Sum of electronic and zero-point Energies -1514.378070 Eh
Sum of electronic and thermal Energies -1514.347097 Eh
Sum of electronic and thermal Enthalpies -1514.346153 Eh
Sum of electronic and thermal Free Energies -1514.446557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.0114 0.0122 0.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.1224 -195.6324 -185.8296 -3.0313 -8.3891 2.3639

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