GENERAL INFO

Title: 000263475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162437
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: -932.469238525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4234 -1.8867 -5.0012 6.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9248 -113.7868 -112.5315 -0.0099 -4.6578 -0.5384

JOB |

Energies

Energy Value Units
SCF Done: -932.469254866 Eh
Zero-point correction 0.295419 Eh
Thermal correction to Energy 0.313800 Eh
Thermal correction to Enthalpy 0.314744 Eh
Thermal correction to Gibbs Free Energy 0.248820 Eh
Sum of electronic and zero-point Energies -932.173836 Eh
Sum of electronic and thermal Energies -932.155455 Eh
Sum of electronic and thermal Enthalpies -932.154511 Eh
Sum of electronic and thermal Free Energies -932.220435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2400 -3.1093 -4.4876 6.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7055 -113.6774 -112.7000 -0.2099 -5.6043 0.6142

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