GENERAL INFO

Title: 000060363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.13489739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3529 -0.0115 2.9765 3.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9718 -137.6673 -139.0944 -5.0935 -6.3725 -0.5427

JOB |

Energies

Energy Value Units
SCF Done: -1056.13502796 Eh
Zero-point correction 0.406116 Eh
Thermal correction to Energy 0.430300 Eh
Thermal correction to Enthalpy 0.431245 Eh
Thermal correction to Gibbs Free Energy 0.348186 Eh
Sum of electronic and zero-point Energies -1055.728912 Eh
Sum of electronic and thermal Energies -1055.704728 Eh
Sum of electronic and thermal Enthalpies -1055.703783 Eh
Sum of electronic and thermal Free Energies -1055.786842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1397 0.7241 3.0488 3.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3694 -139.9419 -139.7458 -0.4665 -6.2590 -3.8607

Report data Creative Commons License
This HTML file Creative Commons License