GENERAL INFO

Title: 000134700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 1
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: -818.977651881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0434 2.8588 0.0033 6.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8183 -101.6570 -116.5152 9.2642 -0.0107 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -818.977637918 Eh
Zero-point correction 0.268253 Eh
Thermal correction to Energy 0.285260 Eh
Thermal correction to Enthalpy 0.286204 Eh
Thermal correction to Gibbs Free Energy 0.223953 Eh
Sum of electronic and zero-point Energies -818.709385 Eh
Sum of electronic and thermal Energies -818.692378 Eh
Sum of electronic and thermal Enthalpies -818.691433 Eh
Sum of electronic and thermal Free Energies -818.753684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9776 -2.9941 -0.0010 6.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4687 -101.6449 -116.5152 -9.5038 0.0173 0.0091

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