GENERAL INFO

Title: 000281823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N4O5
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: -1333.01990835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0399 -0.9174 -3.3234 3.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6337 -176.2220 -159.5905 -1.3947 -5.1256 14.9666

JOB |

Energies

Energy Value Units
SCF Done: -1333.01985975 Eh
Zero-point correction 0.436584 Eh
Thermal correction to Energy 0.465132 Eh
Thermal correction to Enthalpy 0.466076 Eh
Thermal correction to Gibbs Free Energy 0.374337 Eh
Sum of electronic and zero-point Energies -1332.583276 Eh
Sum of electronic and thermal Energies -1332.554727 Eh
Sum of electronic and thermal Enthalpies -1332.553783 Eh
Sum of electronic and thermal Free Energies -1332.645523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9337 1.5397 3.1192 3.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6833 -171.5971 -164.7380 -0.8014 6.5394 15.7824

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