GENERAL INFO

Title: 000212878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125138
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: -749.097899718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3918 0.5484 0.4138 1.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3326 -95.1282 -104.9090 8.4663 -0.0831 -3.8863

JOB |

Energies

Energy Value Units
SCF Done: -749.097860215 Eh
Zero-point correction 0.305317 Eh
Thermal correction to Energy 0.320414 Eh
Thermal correction to Enthalpy 0.321358 Eh
Thermal correction to Gibbs Free Energy 0.261744 Eh
Sum of electronic and zero-point Energies -748.792543 Eh
Sum of electronic and thermal Energies -748.777447 Eh
Sum of electronic and thermal Enthalpies -748.776502 Eh
Sum of electronic and thermal Free Energies -748.836117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3584 -0.5231 0.5362 1.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3817 -94.6233 -105.6869 8.3789 -0.7998 3.3320

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