GENERAL INFO

Title: 000280235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -938.388993001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2537 2.3946 0.4967 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9986 -118.1007 -117.9051 -2.9380 15.2871 -8.2435

JOB |

Energies

Energy Value Units
SCF Done: -938.389002921 Eh
Zero-point correction 0.322757 Eh
Thermal correction to Energy 0.342827 Eh
Thermal correction to Enthalpy 0.343771 Eh
Thermal correction to Gibbs Free Energy 0.273541 Eh
Sum of electronic and zero-point Energies -938.066245 Eh
Sum of electronic and thermal Energies -938.046176 Eh
Sum of electronic and thermal Enthalpies -938.045232 Eh
Sum of electronic and thermal Free Energies -938.115462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9938 2.5369 -0.3606 2.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4890 -118.6135 -118.2632 4.2615 13.3368 8.8913

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