GENERAL INFO

Title: 000012926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 4 O 2
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: -995.758748759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1801 1.6153 -0.0805 1.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8676 -117.2043 -147.3870 2.6239 16.0577 -3.1131

JOB |

Energies

Energy Value Units
SCF Done: -995.758606642 Eh
Zero-point correction 0.449564 Eh
Thermal correction to Energy 0.473632 Eh
Thermal correction to Enthalpy 0.474576 Eh
Thermal correction to Gibbs Free Energy 0.390148 Eh
Sum of electronic and zero-point Energies -995.309042 Eh
Sum of electronic and thermal Energies -995.284975 Eh
Sum of electronic and thermal Enthalpies -995.284031 Eh
Sum of electronic and thermal Free Energies -995.368459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 -1.5769 0.0643 1.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8581 -117.0787 -147.7046 0.9411 -16.2778 -0.6421

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