GENERAL INFO

Title: 000279861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O4
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: -1294.83237271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1456 2.0673 2.1641 4.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6687 -177.9732 -163.7630 22.3876 13.0500 5.0409

JOB |

Energies

Energy Value Units
SCF Done: -1294.83228265 Eh
Zero-point correction 0.420458 Eh
Thermal correction to Energy 0.445872 Eh
Thermal correction to Enthalpy 0.446816 Eh
Thermal correction to Gibbs Free Energy 0.362965 Eh
Sum of electronic and zero-point Energies -1294.411824 Eh
Sum of electronic and thermal Energies -1294.386411 Eh
Sum of electronic and thermal Enthalpies -1294.385467 Eh
Sum of electronic and thermal Free Energies -1294.469318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1912 -1.8164 -2.3180 4.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4497 -178.3224 -163.6196 -21.0251 -15.5390 2.8958

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