GENERAL INFO

Title: 000089351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 1
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: -706.011527170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3714 -4.8505 -0.8422 5.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6474 -93.0892 -100.8679 4.6378 4.5741 -2.3486

JOB |

Energies

Energy Value Units
SCF Done: -706.011550000 Eh
Zero-point correction 0.272249 Eh
Thermal correction to Energy 0.289517 Eh
Thermal correction to Enthalpy 0.290462 Eh
Thermal correction to Gibbs Free Energy 0.225800 Eh
Sum of electronic and zero-point Energies -705.739301 Eh
Sum of electronic and thermal Energies -705.722033 Eh
Sum of electronic and thermal Enthalpies -705.721088 Eh
Sum of electronic and thermal Free Energies -705.785750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3174 4.7882 1.2925 5.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0960 -93.1639 -101.3983 -3.9146 -3.9108 -1.9094

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