GENERAL INFO

Title: 000225246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134869
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: -1514.82961106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -6.9613 0.1351 6.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7342 -186.3287 -185.9181 -0.2583 -8.4990 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1514.82959571 Eh
Zero-point correction 0.460262 Eh
Thermal correction to Energy 0.492610 Eh
Thermal correction to Enthalpy 0.493555 Eh
Thermal correction to Gibbs Free Energy 0.390684 Eh
Sum of electronic and zero-point Energies -1514.369334 Eh
Sum of electronic and thermal Energies -1514.336985 Eh
Sum of electronic and thermal Enthalpies -1514.336041 Eh
Sum of electronic and thermal Free Energies -1514.438911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 6.9625 0.0051 6.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5646 -185.9130 -186.0883 -0.0158 8.7846 0.0075

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