GENERAL INFO

Title: 000255283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21N3O
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: -594.188767945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2303 -0.7773 -2.2306 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7960 -80.2894 -78.6442 -2.7320 4.1072 -1.9119

JOB |

Energies

Energy Value Units
SCF Done: -594.188771759 Eh
Zero-point correction 0.303231 Eh
Thermal correction to Energy 0.318385 Eh
Thermal correction to Enthalpy 0.319329 Eh
Thermal correction to Gibbs Free Energy 0.260163 Eh
Sum of electronic and zero-point Energies -593.885541 Eh
Sum of electronic and thermal Energies -593.870387 Eh
Sum of electronic and thermal Enthalpies -593.869443 Eh
Sum of electronic and thermal Free Energies -593.928609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2481 0.7783 -2.2123 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8752 -80.3159 -78.6890 -2.7827 -4.1396 1.8833

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