GENERAL INFO

Title: 000283095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O
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: -708.396669117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5238 4.6197 -3.0979 5.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1598 -105.6790 -102.7931 -7.5820 5.1625 4.3176

JOB |

Energies

Energy Value Units
SCF Done: -708.396653010 Eh
Zero-point correction 0.317882 Eh
Thermal correction to Energy 0.335843 Eh
Thermal correction to Enthalpy 0.336787 Eh
Thermal correction to Gibbs Free Energy 0.270898 Eh
Sum of electronic and zero-point Energies -708.078771 Eh
Sum of electronic and thermal Energies -708.060810 Eh
Sum of electronic and thermal Enthalpies -708.059866 Eh
Sum of electronic and thermal Free Energies -708.125755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5372 5.3999 -1.3189 5.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2502 -108.9680 -99.6392 -8.3715 3.2139 1.0883

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