GENERAL INFO

Title: 000152798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98532
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: -780.845280783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3395 0.6240 0.8859 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4734 -94.0778 -111.2571 4.0027 7.9727 -1.8436

JOB |

Energies

Energy Value Units
SCF Done: -780.845269125 Eh
Zero-point correction 0.260057 Eh
Thermal correction to Energy 0.277359 Eh
Thermal correction to Enthalpy 0.278303 Eh
Thermal correction to Gibbs Free Energy 0.212716 Eh
Sum of electronic and zero-point Energies -780.585212 Eh
Sum of electronic and thermal Energies -780.567910 Eh
Sum of electronic and thermal Enthalpies -780.566966 Eh
Sum of electronic and thermal Free Energies -780.632553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3491 0.6863 -0.8107 2.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7517 -94.0899 -111.5643 -4.5493 6.5095 2.3798

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