GENERAL INFO

Title: 000054697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 4 O 4
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: -1219.84718510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6371 -5.4408 -4.6286 7.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9379 -144.1298 -156.9336 1.8729 4.7817 -12.4218

JOB |

Energies

Energy Value Units
SCF Done: -1219.84710960 Eh
Zero-point correction 0.427030 Eh
Thermal correction to Energy 0.454466 Eh
Thermal correction to Enthalpy 0.455410 Eh
Thermal correction to Gibbs Free Energy 0.363019 Eh
Sum of electronic and zero-point Energies -1219.420080 Eh
Sum of electronic and thermal Energies -1219.392643 Eh
Sum of electronic and thermal Enthalpies -1219.391699 Eh
Sum of electronic and thermal Free Energies -1219.484090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5103 4.6970 -4.8570 7.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7596 -143.6170 -158.6666 -1.1015 -1.5155 12.5068

Report data Creative Commons License
This HTML file Creative Commons License