GENERAL INFO

Title: 000149218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 N 6 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: -1332.75939061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.5087 -0.0019 2.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5354 -194.0619 -165.9558 0.0143 3.6151 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1332.75939670 Eh
Zero-point correction 0.506970 Eh
Thermal correction to Energy 0.535982 Eh
Thermal correction to Enthalpy 0.536926 Eh
Thermal correction to Gibbs Free Energy 0.441973 Eh
Sum of electronic and zero-point Energies -1332.252426 Eh
Sum of electronic and thermal Energies -1332.223415 Eh
Sum of electronic and thermal Enthalpies -1332.222471 Eh
Sum of electronic and thermal Free Energies -1332.317423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.5087 0.0025 2.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5626 -194.0454 -165.9287 -0.0171 -3.8033 0.0065

Report data Creative Commons License
This HTML file Creative Commons License