GENERAL INFO

Title: 000250865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O
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: -726.783211449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5793 -0.6081 -0.3817 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0242 -94.3912 -99.2648 -0.9538 -1.6011 3.4267

JOB |

Energies

Energy Value Units
SCF Done: -726.783231824 Eh
Zero-point correction 0.269134 Eh
Thermal correction to Energy 0.284848 Eh
Thermal correction to Enthalpy 0.285792 Eh
Thermal correction to Gibbs Free Energy 0.222511 Eh
Sum of electronic and zero-point Energies -726.514098 Eh
Sum of electronic and thermal Energies -726.498384 Eh
Sum of electronic and thermal Enthalpies -726.497440 Eh
Sum of electronic and thermal Free Energies -726.560721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5648 0.7695 0.1570 3.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0109 -93.0070 -100.6907 1.9230 1.1471 1.5895

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