GENERAL INFO

Title: 000257118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O3
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: -932.443766753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0637 -2.0829 4.6831 7.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0684 -122.7689 -120.1170 -8.7120 4.0838 -2.7072

JOB |

Energies

Energy Value Units
SCF Done: -932.443704333 Eh
Zero-point correction 0.294490 Eh
Thermal correction to Energy 0.313884 Eh
Thermal correction to Enthalpy 0.314828 Eh
Thermal correction to Gibbs Free Energy 0.245402 Eh
Sum of electronic and zero-point Energies -932.149215 Eh
Sum of electronic and thermal Energies -932.129820 Eh
Sum of electronic and thermal Enthalpies -932.128876 Eh
Sum of electronic and thermal Free Energies -932.198303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0818 -3.4873 3.7316 7.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4691 -120.9045 -121.9495 -10.0723 1.7062 -2.9041

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