GENERAL INFO

Title: 000226453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.149668937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4666 4.5084 1.6613 6.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6829 -110.3685 -111.5142 -19.4708 -4.0983 -1.6728

JOB |

Energies

Energy Value Units
SCF Done: -787.149672466 Eh
Zero-point correction 0.308422 Eh
Thermal correction to Energy 0.326109 Eh
Thermal correction to Enthalpy 0.327053 Eh
Thermal correction to Gibbs Free Energy 0.261853 Eh
Sum of electronic and zero-point Energies -786.841251 Eh
Sum of electronic and thermal Energies -786.823564 Eh
Sum of electronic and thermal Enthalpies -786.822619 Eh
Sum of electronic and thermal Free Energies -786.887819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7773 -4.4636 -0.5445 6.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2369 -107.1651 -110.4323 20.7129 2.9901 0.7726

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