GENERAL INFO

Title: 000220426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.553554014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2176 -1.3246 0.3912 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5320 -83.7470 -99.6289 0.8663 3.4509 -1.9879

JOB |

Energies

Energy Value Units
SCF Done: -671.553541925 Eh
Zero-point correction 0.254789 Eh
Thermal correction to Energy 0.268887 Eh
Thermal correction to Enthalpy 0.269831 Eh
Thermal correction to Gibbs Free Energy 0.211618 Eh
Sum of electronic and zero-point Energies -671.298753 Eh
Sum of electronic and thermal Energies -671.284655 Eh
Sum of electronic and thermal Enthalpies -671.283711 Eh
Sum of electronic and thermal Free Energies -671.341924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 -1.3768 -0.2894 2.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5250 -83.6016 -99.8559 -0.7491 3.4160 0.6934

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