GENERAL INFO

Title: 000231408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O
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: -706.027561609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1441 -4.0548 1.9816 4.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0065 -101.0607 -93.9383 -7.0060 2.4406 4.2085

JOB |

Energies

Energy Value Units
SCF Done: -706.027582146 Eh
Zero-point correction 0.276970 Eh
Thermal correction to Energy 0.292027 Eh
Thermal correction to Enthalpy 0.292971 Eh
Thermal correction to Gibbs Free Energy 0.234724 Eh
Sum of electronic and zero-point Energies -705.750612 Eh
Sum of electronic and thermal Energies -705.735555 Eh
Sum of electronic and thermal Enthalpies -705.734611 Eh
Sum of electronic and thermal Free Energies -705.792858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1318 -4.4962 0.4519 4.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5094 -103.1546 -92.3772 7.8340 -0.6601 2.2654

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