GENERAL INFO

Title: 000131808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 O 5
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: -1448.46024215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8283 8.3076 -0.5795 8.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2949 -176.2149 -185.2438 -8.5551 6.8872 0.6196

JOB |

Energies

Energy Value Units
SCF Done: -1448.46015617 Eh
Zero-point correction 0.475385 Eh
Thermal correction to Energy 0.505955 Eh
Thermal correction to Enthalpy 0.506899 Eh
Thermal correction to Gibbs Free Energy 0.409448 Eh
Sum of electronic and zero-point Energies -1447.984771 Eh
Sum of electronic and thermal Energies -1447.954201 Eh
Sum of electronic and thermal Enthalpies -1447.953257 Eh
Sum of electronic and thermal Free Energies -1448.050708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 -8.3346 -0.6073 8.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0745 -178.5775 -185.3274 -8.2596 -6.7785 -0.4348

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