GENERAL INFO

Title: 000008226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1090.39236270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6439 -2.0524 2.2648 4.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6902 -147.6216 -156.5358 7.3586 -1.2995 2.7049

JOB |

Energies

Energy Value Units
SCF Done: -1090.39230797 Eh
Zero-point correction 0.416104 Eh
Thermal correction to Energy 0.438870 Eh
Thermal correction to Enthalpy 0.439814 Eh
Thermal correction to Gibbs Free Energy 0.363692 Eh
Sum of electronic and zero-point Energies -1089.976204 Eh
Sum of electronic and thermal Energies -1089.953438 Eh
Sum of electronic and thermal Enthalpies -1089.952494 Eh
Sum of electronic and thermal Free Energies -1090.028616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9642 0.8308 -2.6186 4.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9513 -146.6816 -155.8888 -7.2239 7.8378 -2.2919

Report data Creative Commons License
This HTML file Creative Commons License