GENERAL INFO

Title: 000279663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.235828753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 0.4860 -3.2327 3.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8273 -108.7869 -118.5799 2.8791 5.9232 -1.4004

JOB |

Energies

Energy Value Units
SCF Done: -863.235799205 Eh
Zero-point correction 0.317977 Eh
Thermal correction to Energy 0.336770 Eh
Thermal correction to Enthalpy 0.337715 Eh
Thermal correction to Gibbs Free Energy 0.270305 Eh
Sum of electronic and zero-point Energies -862.917823 Eh
Sum of electronic and thermal Energies -862.899029 Eh
Sum of electronic and thermal Enthalpies -862.898085 Eh
Sum of electronic and thermal Free Energies -862.965494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 -1.3307 -2.9509 3.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0025 -108.6704 -119.7065 1.4154 -5.9979 -0.6375

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