GENERAL INFO

Title: 000032482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -1054.96447903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5701 -1.7690 3.1600 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5290 -131.0483 -141.7652 -3.7371 5.3952 4.6193

JOB |

Energies

Energy Value Units
SCF Done: -1054.96441994 Eh
Zero-point correction 0.384496 Eh
Thermal correction to Energy 0.406679 Eh
Thermal correction to Enthalpy 0.407623 Eh
Thermal correction to Gibbs Free Energy 0.332183 Eh
Sum of electronic and zero-point Energies -1054.579924 Eh
Sum of electronic and thermal Energies -1054.557741 Eh
Sum of electronic and thermal Enthalpies -1054.556797 Eh
Sum of electronic and thermal Free Energies -1054.632237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3547 0.0333 -3.7652 4.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9034 -129.3066 -145.0059 0.9807 6.4420 2.1916

Report data Creative Commons License
This HTML file Creative Commons License