GENERAL INFO

Title: 000290474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O
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: -667.988878420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2640 0.2154 2.8776 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8991 -82.6951 -93.5484 -4.8623 -8.8322 2.3014

JOB |

Energies

Energy Value Units
SCF Done: -667.988876171 Eh
Zero-point correction 0.267841 Eh
Thermal correction to Energy 0.283790 Eh
Thermal correction to Enthalpy 0.284734 Eh
Thermal correction to Gibbs Free Energy 0.223138 Eh
Sum of electronic and zero-point Energies -667.721035 Eh
Sum of electronic and thermal Energies -667.705086 Eh
Sum of electronic and thermal Enthalpies -667.704142 Eh
Sum of electronic and thermal Free Energies -667.765738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2569 -0.1468 2.8901 4.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3314 -82.7576 -93.1826 -3.7213 8.5074 -3.1235

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