GENERAL INFO

Title: 000052902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 3
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: -994.914392835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7784 -1.2662 -0.7825 5.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1625 -113.0542 -132.1490 15.7652 5.9705 0.3165

JOB |

Energies

Energy Value Units
SCF Done: -994.914363093 Eh
Zero-point correction 0.360189 Eh
Thermal correction to Energy 0.383330 Eh
Thermal correction to Enthalpy 0.384274 Eh
Thermal correction to Gibbs Free Energy 0.304666 Eh
Sum of electronic and zero-point Energies -994.554174 Eh
Sum of electronic and thermal Energies -994.531033 Eh
Sum of electronic and thermal Enthalpies -994.530089 Eh
Sum of electronic and thermal Free Energies -994.609697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8558 -0.9327 0.7723 5.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2128 -115.2523 -132.1940 -18.5006 5.6714 0.1622

Report data Creative Commons License
This HTML file Creative Commons License