GENERAL INFO

Title: 000249767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N3O2
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: -785.958829728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3086 -0.9341 -4.0249 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7515 -101.8024 -103.8288 -7.5659 4.9833 0.9435

JOB |

Energies

Energy Value Units
SCF Done: -785.958793773 Eh
Zero-point correction 0.367948 Eh
Thermal correction to Energy 0.387233 Eh
Thermal correction to Enthalpy 0.388177 Eh
Thermal correction to Gibbs Free Energy 0.318955 Eh
Sum of electronic and zero-point Energies -785.590846 Eh
Sum of electronic and thermal Energies -785.571561 Eh
Sum of electronic and thermal Enthalpies -785.570617 Eh
Sum of electronic and thermal Free Energies -785.639839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2835 -1.9033 -3.6761 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5633 -101.6552 -104.2238 -6.2075 6.5874 0.4976

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