GENERAL INFO

Title: 000258208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25N3O
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: -672.694721250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8621 -0.9443 -1.4676 1.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6398 -95.8508 -100.8538 2.5757 1.3163 -8.3855

JOB |

Energies

Energy Value Units
SCF Done: -672.694617307 Eh
Zero-point correction 0.358640 Eh
Thermal correction to Energy 0.375261 Eh
Thermal correction to Enthalpy 0.376205 Eh
Thermal correction to Gibbs Free Energy 0.313538 Eh
Sum of electronic and zero-point Energies -672.335977 Eh
Sum of electronic and thermal Energies -672.319357 Eh
Sum of electronic and thermal Enthalpies -672.318413 Eh
Sum of electronic and thermal Free Energies -672.381079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8531 -0.0249 -1.7497 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2971 -89.7890 -107.0607 0.1265 2.1449 -0.7788

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