GENERAL INFO

Title: 000298533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3
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: -970.415234024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3790 -0.0078 1.2596 5.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8829 -119.9435 -123.6881 -0.0820 -2.6757 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -970.415238010 Eh
Zero-point correction 0.296279 Eh
Thermal correction to Energy 0.316342 Eh
Thermal correction to Enthalpy 0.317286 Eh
Thermal correction to Gibbs Free Energy 0.245391 Eh
Sum of electronic and zero-point Energies -970.118959 Eh
Sum of electronic and thermal Energies -970.098896 Eh
Sum of electronic and thermal Enthalpies -970.097952 Eh
Sum of electronic and thermal Free Energies -970.169847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4032 -0.0112 -1.1500 5.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7754 -119.9433 -123.6114 0.0588 -2.0002 -0.0006

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