GENERAL INFO

Title: 000236362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.686679760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7713 -2.9974 0.1596 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6440 -115.8565 -91.6879 -1.6476 3.5617 -5.0517

JOB |

Energies

Energy Value Units
SCF Done: -746.686664406 Eh
Zero-point correction 0.253972 Eh
Thermal correction to Energy 0.270554 Eh
Thermal correction to Enthalpy 0.271499 Eh
Thermal correction to Gibbs Free Energy 0.207413 Eh
Sum of electronic and zero-point Energies -746.432693 Eh
Sum of electronic and thermal Energies -746.416110 Eh
Sum of electronic and thermal Enthalpies -746.415166 Eh
Sum of electronic and thermal Free Energies -746.479252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7915 -2.8630 -0.8842 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2371 -110.1401 -97.8104 -2.9851 2.4700 -11.5466

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