GENERAL INFO

Title: 000116047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3 O 1
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: -710.793674368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1473 -3.0223 1.0551 3.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0408 -103.6974 -98.7143 4.9567 0.8177 0.4985

JOB |

Energies

Energy Value Units
SCF Done: -710.793721713 Eh
Zero-point correction 0.363827 Eh
Thermal correction to Energy 0.382238 Eh
Thermal correction to Enthalpy 0.383182 Eh
Thermal correction to Gibbs Free Energy 0.318709 Eh
Sum of electronic and zero-point Energies -710.429895 Eh
Sum of electronic and thermal Energies -710.411483 Eh
Sum of electronic and thermal Enthalpies -710.410539 Eh
Sum of electronic and thermal Free Energies -710.475013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2593 2.8630 1.4169 3.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6348 -104.0660 -98.9312 4.4818 -0.2352 -1.0916

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