GENERAL INFO

Title: 000239256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.098474031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4866 2.3740 0.8433 2.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4795 -95.8683 -104.4829 -3.5911 -1.5763 -2.4745

JOB |

Energies

Energy Value Units
SCF Done: -749.098459896 Eh
Zero-point correction 0.299512 Eh
Thermal correction to Energy 0.317672 Eh
Thermal correction to Enthalpy 0.318617 Eh
Thermal correction to Gibbs Free Energy 0.252117 Eh
Sum of electronic and zero-point Energies -748.798948 Eh
Sum of electronic and thermal Energies -748.780788 Eh
Sum of electronic and thermal Enthalpies -748.779843 Eh
Sum of electronic and thermal Free Energies -748.846343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1787 2.5261 -0.8890 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0707 -96.9967 -104.4279 3.0647 -0.4426 2.7556

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