GENERAL INFO

Title: 000234312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O
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: -707.185331386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 2.7435 -0.9732 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0024 -99.7084 -98.7485 3.3493 -0.2881 5.8301

JOB |

Energies

Energy Value Units
SCF Done: -707.185317905 Eh
Zero-point correction 0.296530 Eh
Thermal correction to Energy 0.313901 Eh
Thermal correction to Enthalpy 0.314845 Eh
Thermal correction to Gibbs Free Energy 0.250493 Eh
Sum of electronic and zero-point Energies -706.888788 Eh
Sum of electronic and thermal Energies -706.871417 Eh
Sum of electronic and thermal Enthalpies -706.870473 Eh
Sum of electronic and thermal Free Energies -706.934825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3328 -2.5226 -1.4203 2.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1185 -98.0174 -99.6319 0.8799 -2.5715 -5.3315

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