GENERAL INFO

Title: 000039689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -783.365022372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8316 -0.3487 -2.0263 5.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6988 -103.9874 -106.0517 -0.8006 1.7067 5.8369

JOB |

Energies

Energy Value Units
SCF Done: -783.364959785 Eh
Zero-point correction 0.308342 Eh
Thermal correction to Energy 0.326469 Eh
Thermal correction to Enthalpy 0.327413 Eh
Thermal correction to Gibbs Free Energy 0.261025 Eh
Sum of electronic and zero-point Energies -783.056618 Eh
Sum of electronic and thermal Energies -783.038491 Eh
Sum of electronic and thermal Enthalpies -783.037547 Eh
Sum of electronic and thermal Free Energies -783.103935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7113 1.9902 1.1895 5.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5295 -100.0737 -110.3363 -0.7275 -0.0219 -2.1818

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