GENERAL INFO

Title: 000037549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -780.958508074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2083 5.9134 0.9437 6.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3014 -109.0273 -101.7488 -5.7039 -2.6771 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -780.958557495 Eh
Zero-point correction 0.263379 Eh
Thermal correction to Energy 0.280212 Eh
Thermal correction to Enthalpy 0.281157 Eh
Thermal correction to Gibbs Free Energy 0.218734 Eh
Sum of electronic and zero-point Energies -780.695178 Eh
Sum of electronic and thermal Energies -780.678345 Eh
Sum of electronic and thermal Enthalpies -780.677401 Eh
Sum of electronic and thermal Free Energies -780.739824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9843 -5.8504 1.6020 6.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6651 -107.0981 -102.9921 -7.7253 -0.1639 2.8318

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