GENERAL INFO

Title: 000098129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1294.99278849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4027 3.7830 -1.6580 6.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8418 -160.1525 -154.3939 -7.0968 -8.6306 -2.5103

JOB |

Energies

Energy Value Units
SCF Done: -1294.99276967 Eh
Zero-point correction 0.426982 Eh
Thermal correction to Energy 0.456091 Eh
Thermal correction to Enthalpy 0.457035 Eh
Thermal correction to Gibbs Free Energy 0.361236 Eh
Sum of electronic and zero-point Energies -1294.565788 Eh
Sum of electronic and thermal Energies -1294.536679 Eh
Sum of electronic and thermal Enthalpies -1294.535735 Eh
Sum of electronic and thermal Free Energies -1294.631534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1599 3.7580 2.2390 6.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2893 -156.2953 -162.6919 -0.7453 -0.1627 -4.0726

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