GENERAL INFO

Title: 000291431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N4O4
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: -1373.11027083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2065 7.8317 -0.3587 9.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6573 -185.0033 -183.7923 20.7021 -5.7246 0.6433

JOB |

Energies

Energy Value Units
SCF Done: -1373.11032698 Eh
Zero-point correction 0.469493 Eh
Thermal correction to Energy 0.499561 Eh
Thermal correction to Enthalpy 0.500505 Eh
Thermal correction to Gibbs Free Energy 0.402773 Eh
Sum of electronic and zero-point Energies -1372.640834 Eh
Sum of electronic and thermal Energies -1372.610766 Eh
Sum of electronic and thermal Enthalpies -1372.609822 Eh
Sum of electronic and thermal Free Energies -1372.707554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6032 8.2087 -0.0288 9.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5371 -186.7889 -183.4912 -24.4180 -4.2214 -0.0213

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