GENERAL INFO

Title: 000213609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N3O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -893.415941895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8667 -2.7436 -1.3816 6.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6327 -100.4387 -96.5116 -0.5721 -8.5806 5.1846

JOB |

Energies

Energy Value Units
SCF Done: -893.415795490 Eh
Zero-point correction 0.278823 Eh
Thermal correction to Energy 0.295775 Eh
Thermal correction to Enthalpy 0.296719 Eh
Thermal correction to Gibbs Free Energy 0.232233 Eh
Sum of electronic and zero-point Energies -893.136972 Eh
Sum of electronic and thermal Energies -893.120021 Eh
Sum of electronic and thermal Enthalpies -893.119076 Eh
Sum of electronic and thermal Free Energies -893.183563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7400 -1.1537 2.2465 7.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5360 -104.3937 -94.0034 -1.5992 -7.2782 -1.4054

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