GENERAL INFO

Title: 000258257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161163
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: -1373.11219958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.0003 -2.7004 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4538 -154.8926 -167.4106 24.8771 -0.0022 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1373.11219798 Eh
Zero-point correction 0.470425 Eh
Thermal correction to Energy 0.499791 Eh
Thermal correction to Enthalpy 0.500735 Eh
Thermal correction to Gibbs Free Energy 0.406423 Eh
Sum of electronic and zero-point Energies -1372.641773 Eh
Sum of electronic and thermal Energies -1372.612407 Eh
Sum of electronic and thermal Enthalpies -1372.611463 Eh
Sum of electronic and thermal Free Energies -1372.705775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0004 2.7004 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5120 -154.8341 -166.9779 -24.8471 0.0094 -0.0024

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