GENERAL INFO

Title: 000065396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -783.767111767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1159 -1.0033 0.8518 1.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9468 -97.8371 -98.6307 -1.9541 -14.1158 -7.9378

JOB |

Energies

Energy Value Units
SCF Done: -783.767085920 Eh
Zero-point correction 0.336657 Eh
Thermal correction to Energy 0.357303 Eh
Thermal correction to Enthalpy 0.358247 Eh
Thermal correction to Gibbs Free Energy 0.283977 Eh
Sum of electronic and zero-point Energies -783.430429 Eh
Sum of electronic and thermal Energies -783.409783 Eh
Sum of electronic and thermal Enthalpies -783.408839 Eh
Sum of electronic and thermal Free Energies -783.483109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1133 1.1444 0.6503 1.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7181 -95.0893 -101.7846 0.7689 13.9524 7.2766

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