GENERAL INFO

Title: 000149217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -1293.50642002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -2.5428 0.0211 2.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9994 -157.1462 -187.0022 0.0302 -1.7224 -0.2560

JOB |

Energies

Energy Value Units
SCF Done: -1293.50642167 Eh
Zero-point correction 0.479011 Eh
Thermal correction to Energy 0.506638 Eh
Thermal correction to Enthalpy 0.507582 Eh
Thermal correction to Gibbs Free Energy 0.415711 Eh
Sum of electronic and zero-point Energies -1293.027411 Eh
Sum of electronic and thermal Energies -1292.999784 Eh
Sum of electronic and thermal Enthalpies -1292.998840 Eh
Sum of electronic and thermal Free Energies -1293.090711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 2.5429 -0.0059 2.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0501 -157.4904 -186.9530 0.0215 2.5713 -0.0802

Report data Creative Commons License
This HTML file Creative Commons License