GENERAL INFO

Title: 000133565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 3 O 3
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: -744.526159387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7136 -1.1559 0.2735 3.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6210 -84.0299 -98.2788 -3.6279 18.8723 0.9674

JOB |

Energies

Energy Value Units
SCF Done: -744.526174614 Eh
Zero-point correction 0.309607 Eh
Thermal correction to Energy 0.327730 Eh
Thermal correction to Enthalpy 0.328674 Eh
Thermal correction to Gibbs Free Energy 0.260813 Eh
Sum of electronic and zero-point Energies -744.216568 Eh
Sum of electronic and thermal Energies -744.198444 Eh
Sum of electronic and thermal Enthalpies -744.197500 Eh
Sum of electronic and thermal Free Energies -744.265362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6926 1.1483 -0.4966 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8655 -84.5843 -98.2618 -1.6640 -19.2974 -2.6732

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