GENERAL INFO

Title: 000152678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 4 O 6
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: -1295.33764996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3722 -0.5103 0.6142 0.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5727 -149.5992 -154.6432 17.2589 18.1222 -12.0095

JOB |

Energies

Energy Value Units
SCF Done: -1295.33757305 Eh
Zero-point correction 0.443474 Eh
Thermal correction to Energy 0.474519 Eh
Thermal correction to Enthalpy 0.475464 Eh
Thermal correction to Gibbs Free Energy 0.371943 Eh
Sum of electronic and zero-point Energies -1294.894099 Eh
Sum of electronic and thermal Energies -1294.863054 Eh
Sum of electronic and thermal Enthalpies -1294.862109 Eh
Sum of electronic and thermal Free Energies -1294.965630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3691 -0.7175 -0.3554 0.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6348 -141.8737 -163.3327 -9.3525 24.1620 6.6867

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