GENERAL INFO

Title: 000109295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 3 O 2
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: -709.778960423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0750 -2.9871 0.8444 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9198 -97.1974 -94.3347 -0.2303 -4.0560 2.0630

JOB |

Energies

Energy Value Units
SCF Done: -709.778936061 Eh
Zero-point correction 0.354071 Eh
Thermal correction to Energy 0.374329 Eh
Thermal correction to Enthalpy 0.375273 Eh
Thermal correction to Gibbs Free Energy 0.301210 Eh
Sum of electronic and zero-point Energies -709.424866 Eh
Sum of electronic and thermal Energies -709.404607 Eh
Sum of electronic and thermal Enthalpies -709.403663 Eh
Sum of electronic and thermal Free Energies -709.477726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0670 2.8497 1.2313 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0139 -96.7931 -94.8657 -0.7509 4.0535 -2.4604

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