GENERAL INFO

Title: 000285598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179165
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: -708.410993387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8962 5.4196 -2.5060 6.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4397 -102.6726 -97.7172 9.9297 -8.1699 0.3294

JOB |

Energies

Energy Value Units
SCF Done: -708.410991226 Eh
Zero-point correction 0.322030 Eh
Thermal correction to Energy 0.337907 Eh
Thermal correction to Enthalpy 0.338851 Eh
Thermal correction to Gibbs Free Energy 0.278553 Eh
Sum of electronic and zero-point Energies -708.088961 Eh
Sum of electronic and thermal Energies -708.073085 Eh
Sum of electronic and thermal Enthalpies -708.072140 Eh
Sum of electronic and thermal Free Energies -708.132439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3645 -5.5245 2.4100 6.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8913 -96.1023 -98.8239 -14.3439 7.1540 -0.7094

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