GENERAL INFO

Title: 000021949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14002
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: -783.298354365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2235 -4.3242 0.9566 4.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9382 -109.8715 -111.7628 9.8262 1.0561 0.7367

JOB |

Energies

Energy Value Units
SCF Done: -783.298361899 Eh
Zero-point correction 0.307506 Eh
Thermal correction to Energy 0.325763 Eh
Thermal correction to Enthalpy 0.326707 Eh
Thermal correction to Gibbs Free Energy 0.259652 Eh
Sum of electronic and zero-point Energies -782.990856 Eh
Sum of electronic and thermal Energies -782.972599 Eh
Sum of electronic and thermal Enthalpies -782.971654 Eh
Sum of electronic and thermal Free Energies -783.038710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2504 -4.3787 0.5638 4.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7015 -110.6350 -111.6670 10.7260 1.4293 0.8113

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