GENERAL INFO

Title: 000145952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78980
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: -780.946082834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8467 3.7197 -2.7519 5.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6676 -101.0432 -101.3966 7.2748 -2.1982 1.1754

JOB |

Energies

Energy Value Units
SCF Done: -780.946044278 Eh
Zero-point correction 0.265188 Eh
Thermal correction to Energy 0.281395 Eh
Thermal correction to Enthalpy 0.282339 Eh
Thermal correction to Gibbs Free Energy 0.218739 Eh
Sum of electronic and zero-point Energies -780.680856 Eh
Sum of electronic and thermal Energies -780.664649 Eh
Sum of electronic and thermal Enthalpies -780.663705 Eh
Sum of electronic and thermal Free Energies -780.727305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6692 -3.8936 -2.6890 5.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9488 -101.2066 -101.5423 8.1427 2.0372 -1.1409

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