GENERAL INFO

Title: 000043896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.947484160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1439 3.0886 0.0736 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
208.9074 -13.8210 -115.0509 -169.9843 5.3900 -4.4625

JOB |

Energies

Energy Value Units
SCF Done: -998.947378877 Eh
Zero-point correction 0.524021 Eh
Thermal correction to Energy 0.549720 Eh
Thermal correction to Enthalpy 0.550664 Eh
Thermal correction to Gibbs Free Energy 0.467339 Eh
Sum of electronic and zero-point Energies -998.423358 Eh
Sum of electronic and thermal Energies -998.397659 Eh
Sum of electronic and thermal Enthalpies -998.396715 Eh
Sum of electronic and thermal Free Energies -998.480040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.1528 -0.1322 0.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
300.7910 -106.8867 -115.3370 1.2494 -5.0103 -0.0044

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