GENERAL INFO

Title: 000191661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 2
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: -709.854631280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5499 1.4595 2.7965 3.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7035 -100.3184 -92.6605 -6.6457 -5.6445 -4.9315

JOB |

Energies

Energy Value Units
SCF Done: -709.854596700 Eh
Zero-point correction 0.275907 Eh
Thermal correction to Energy 0.290825 Eh
Thermal correction to Enthalpy 0.291769 Eh
Thermal correction to Gibbs Free Energy 0.234071 Eh
Sum of electronic and zero-point Energies -709.578689 Eh
Sum of electronic and thermal Energies -709.563772 Eh
Sum of electronic and thermal Enthalpies -709.562828 Eh
Sum of electronic and thermal Free Energies -709.620525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6334 -1.3505 2.8336 3.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0114 -101.0834 -92.8346 -5.4089 5.0361 5.5279

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