GENERAL INFO

Title: 000288204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N3O3
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: -820.653037995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 -4.1057 6.0872 7.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0369 -102.1650 -110.2547 -11.2733 19.3843 2.1128

JOB |

Energies

Energy Value Units
SCF Done: -820.653067792 Eh
Zero-point correction 0.317868 Eh
Thermal correction to Energy 0.338624 Eh
Thermal correction to Enthalpy 0.339568 Eh
Thermal correction to Gibbs Free Energy 0.265155 Eh
Sum of electronic and zero-point Energies -820.335199 Eh
Sum of electronic and thermal Energies -820.314444 Eh
Sum of electronic and thermal Enthalpies -820.313500 Eh
Sum of electronic and thermal Free Energies -820.387913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6915 -3.5531 6.4158 7.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4599 -102.0548 -111.6654 -9.3652 19.9334 1.8652

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