GENERAL INFO

Title: 000032141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.296657909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8679 -2.0797 -0.3885 3.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2795 -131.0069 -120.6563 -13.0144 0.1284 -2.2235

JOB |

Energies

Energy Value Units
SCF Done: -863.296639487 Eh
Zero-point correction 0.322896 Eh
Thermal correction to Energy 0.340284 Eh
Thermal correction to Enthalpy 0.341228 Eh
Thermal correction to Gibbs Free Energy 0.276073 Eh
Sum of electronic and zero-point Energies -862.973743 Eh
Sum of electronic and thermal Energies -862.956355 Eh
Sum of electronic and thermal Enthalpies -862.955411 Eh
Sum of electronic and thermal Free Energies -863.020566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8804 -2.0728 -0.3297 3.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7739 -130.9350 -120.5483 -13.6820 0.3507 -1.9392

Report data Creative Commons License
This HTML file Creative Commons License