GENERAL INFO

Title: 000233944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O2
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: -857.298317684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9419 4.6755 -4.0290 7.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2261 -109.3316 -121.5277 6.0071 -9.1721 -1.0553

JOB |

Energies

Energy Value Units
SCF Done: -857.298259404 Eh
Zero-point correction 0.289569 Eh
Thermal correction to Energy 0.308159 Eh
Thermal correction to Enthalpy 0.309104 Eh
Thermal correction to Gibbs Free Energy 0.242479 Eh
Sum of electronic and zero-point Energies -857.008691 Eh
Sum of electronic and thermal Energies -856.990100 Eh
Sum of electronic and thermal Enthalpies -856.989156 Eh
Sum of electronic and thermal Free Energies -857.055781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6378 -4.4756 3.4769 7.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3182 -110.3951 -122.2531 -3.7206 7.0038 1.1329

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