GENERAL INFO

Title: 000056496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 4 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.873379035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5415 -2.7005 1.4891 13.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
46.1134 -72.3651 -81.6668 -7.4862 -2.1622 2.3377

JOB |

Energies

Energy Value Units
SCF Done: -649.873354098 Eh
Zero-point correction 0.330762 Eh
Thermal correction to Energy 0.348290 Eh
Thermal correction to Enthalpy 0.349234 Eh
Thermal correction to Gibbs Free Energy 0.284403 Eh
Sum of electronic and zero-point Energies -649.542592 Eh
Sum of electronic and thermal Energies -649.525064 Eh
Sum of electronic and thermal Enthalpies -649.524120 Eh
Sum of electronic and thermal Free Energies -649.588951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1972 2.1807 1.4219 13.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
44.1021 -72.3252 -82.1837 -5.0896 3.0629 -1.5029

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