GENERAL INFO

Title: 000209967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -745.301862432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1659 0.2561 -0.1049 1.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5165 -94.6187 -107.2972 -12.9441 -2.9531 2.0289

JOB |

Energies

Energy Value Units
SCF Done: -745.301912954 Eh
Zero-point correction 0.302515 Eh
Thermal correction to Energy 0.320287 Eh
Thermal correction to Enthalpy 0.321231 Eh
Thermal correction to Gibbs Free Energy 0.253875 Eh
Sum of electronic and zero-point Energies -744.999398 Eh
Sum of electronic and thermal Energies -744.981626 Eh
Sum of electronic and thermal Enthalpies -744.980682 Eh
Sum of electronic and thermal Free Energies -745.048037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 -0.2553 -0.0670 1.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0853 -94.1823 -106.6493 -12.9397 -2.7215 3.1864

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