GENERAL INFO

Title: 000250496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.201264698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3222 2.7935 4.1108 5.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0865 -111.4546 -117.0380 -6.5530 -8.6716 -10.4879

JOB |

Energies

Energy Value Units
SCF Done: -825.201110615 Eh
Zero-point correction 0.314300 Eh
Thermal correction to Energy 0.332314 Eh
Thermal correction to Enthalpy 0.333258 Eh
Thermal correction to Gibbs Free Energy 0.263753 Eh
Sum of electronic and zero-point Energies -824.886811 Eh
Sum of electronic and thermal Energies -824.868797 Eh
Sum of electronic and thermal Enthalpies -824.867853 Eh
Sum of electronic and thermal Free Energies -824.937358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3492 3.6898 -3.3026 5.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6694 -116.9504 -110.5548 8.2871 -6.0503 9.9847

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