GENERAL INFO

Title: 000271415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172070
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: -863.277990583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9969 -1.9475 -3.7054 5.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2966 -124.1790 -104.2810 8.5811 -6.3433 -4.7872

JOB |

Energies

Energy Value Units
SCF Done: -863.277971686 Eh
Zero-point correction 0.320095 Eh
Thermal correction to Energy 0.338019 Eh
Thermal correction to Enthalpy 0.338963 Eh
Thermal correction to Gibbs Free Energy 0.271975 Eh
Sum of electronic and zero-point Energies -862.957877 Eh
Sum of electronic and thermal Energies -862.939953 Eh
Sum of electronic and thermal Enthalpies -862.939009 Eh
Sum of electronic and thermal Free Energies -863.005996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0668 -1.8067 2.5874 5.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7866 -125.0066 -111.8899 -9.3415 -5.4138 3.4789

Report data Creative Commons License
This HTML file Creative Commons License