GENERAL INFO

Title: 000268372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164492
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: -1373.11632996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 0.0008 -0.0569 0.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6827 -162.8659 -177.2124 -6.4534 0.2092 1.1095

JOB |

Energies

Energy Value Units
SCF Done: -1373.11630754 Eh
Zero-point correction 0.467752 Eh
Thermal correction to Energy 0.498573 Eh
Thermal correction to Enthalpy 0.499517 Eh
Thermal correction to Gibbs Free Energy 0.402451 Eh
Sum of electronic and zero-point Energies -1372.648555 Eh
Sum of electronic and thermal Energies -1372.617735 Eh
Sum of electronic and thermal Enthalpies -1372.616791 Eh
Sum of electronic and thermal Free Energies -1372.713856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 -0.0061 -0.0567 0.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5831 -162.9122 -177.2695 -6.4226 0.9892 -0.6646

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