GENERAL INFO

Title: 000288624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO
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: -672.769583217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3973 1.4356 -1.5304 3.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4610 -96.8831 -98.2782 1.9778 -5.8676 4.9492

JOB |

Energies

Energy Value Units
SCF Done: -672.769580266 Eh
Zero-point correction 0.278208 Eh
Thermal correction to Energy 0.292122 Eh
Thermal correction to Enthalpy 0.293066 Eh
Thermal correction to Gibbs Free Energy 0.237432 Eh
Sum of electronic and zero-point Energies -672.491372 Eh
Sum of electronic and thermal Energies -672.477458 Eh
Sum of electronic and thermal Enthalpies -672.476514 Eh
Sum of electronic and thermal Free Energies -672.532148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5232 -1.1775 1.5483 3.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7663 -97.1493 -98.3358 -0.9735 5.2214 5.5187

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