GENERAL INFO

Title: 000205974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N4O5
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: -1294.92587514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9398 1.6630 -2.5335 4.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9712 -178.6758 -166.3694 -7.1717 29.4713 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1294.92576198 Eh
Zero-point correction 0.433588 Eh
Thermal correction to Energy 0.459864 Eh
Thermal correction to Enthalpy 0.460808 Eh
Thermal correction to Gibbs Free Energy 0.371068 Eh
Sum of electronic and zero-point Energies -1294.492174 Eh
Sum of electronic and thermal Energies -1294.465898 Eh
Sum of electronic and thermal Enthalpies -1294.464954 Eh
Sum of electronic and thermal Free Energies -1294.554694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1255 2.1706 -1.8302 4.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0591 -175.9590 -165.5909 -17.4879 27.0563 -5.3582

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