GENERAL INFO

Title: 000113501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 8 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: -1364.90537443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 0.9358 0.0032 0.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.0147 -182.3038 -172.7910 -3.7648 10.4338 3.4808

JOB |

Energies

Energy Value Units
SCF Done: -1364.90537379 Eh
Zero-point correction 0.483723 Eh
Thermal correction to Energy 0.514593 Eh
Thermal correction to Enthalpy 0.515537 Eh
Thermal correction to Gibbs Free Energy 0.412619 Eh
Sum of electronic and zero-point Energies -1364.421651 Eh
Sum of electronic and thermal Energies -1364.390781 Eh
Sum of electronic and thermal Enthalpies -1364.389837 Eh
Sum of electronic and thermal Free Energies -1364.492755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 0.9356 0.0217 0.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8584 -182.6292 -172.8163 -3.9371 11.1146 3.3160

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