GENERAL INFO

Title: 000238352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145593
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: -671.559597961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6042 1.0266 -0.4894 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7318 -90.4889 -98.0244 3.9778 7.1861 -0.4315

JOB |

Energies

Energy Value Units
SCF Done: -671.559635856 Eh
Zero-point correction 0.253315 Eh
Thermal correction to Energy 0.267833 Eh
Thermal correction to Enthalpy 0.268777 Eh
Thermal correction to Gibbs Free Energy 0.210336 Eh
Sum of electronic and zero-point Energies -671.306321 Eh
Sum of electronic and thermal Energies -671.291803 Eh
Sum of electronic and thermal Enthalpies -671.290859 Eh
Sum of electronic and thermal Free Energies -671.349300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5750 0.9866 -0.6865 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8157 -90.6807 -98.3961 4.0717 5.5984 -1.2633

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