GENERAL INFO

Title: 000298793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187520
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: -1294.63956569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1788 -0.5807 1.2095 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3382 -159.5000 -173.6785 1.7852 -4.7794 -8.1834

JOB |

Energies

Energy Value Units
SCF Done: -1294.63949355 Eh
Zero-point correction 0.412547 Eh
Thermal correction to Energy 0.441006 Eh
Thermal correction to Enthalpy 0.441950 Eh
Thermal correction to Gibbs Free Energy 0.346069 Eh
Sum of electronic and zero-point Energies -1294.226946 Eh
Sum of electronic and thermal Energies -1294.198488 Eh
Sum of electronic and thermal Enthalpies -1294.197544 Eh
Sum of electronic and thermal Free Energies -1294.293425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8972 0.5008 1.6397 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4781 -156.7436 -173.3551 8.0975 -10.8199 4.6076

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