GENERAL INFO

Title: 000289730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2
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: -856.074034769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 2.1909 1.5811 2.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6963 -104.8103 -112.1867 4.1649 7.6495 4.6536

JOB |

Energies

Energy Value Units
SCF Done: -856.074003410 Eh
Zero-point correction 0.268916 Eh
Thermal correction to Energy 0.286526 Eh
Thermal correction to Enthalpy 0.287471 Eh
Thermal correction to Gibbs Free Energy 0.222516 Eh
Sum of electronic and zero-point Energies -855.805087 Eh
Sum of electronic and thermal Energies -855.787477 Eh
Sum of electronic and thermal Enthalpies -855.786533 Eh
Sum of electronic and thermal Free Energies -855.851487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 2.3052 1.4080 2.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1067 -104.2970 -113.0705 4.6232 7.0826 3.8338

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