GENERAL INFO

Title: 000296194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO3
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: -1057.27179717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8725 0.3654 1.0500 1.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4604 -130.8744 -145.1770 -2.5812 -5.0532 -0.5788

JOB |

Energies

Energy Value Units
SCF Done: -1057.27176382 Eh
Zero-point correction 0.430377 Eh
Thermal correction to Energy 0.453968 Eh
Thermal correction to Enthalpy 0.454912 Eh
Thermal correction to Gibbs Free Energy 0.377633 Eh
Sum of electronic and zero-point Energies -1056.841387 Eh
Sum of electronic and thermal Energies -1056.817796 Eh
Sum of electronic and thermal Enthalpies -1056.816851 Eh
Sum of electronic and thermal Free Energies -1056.894130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4108 0.4362 1.2797 1.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6331 -131.8779 -146.8631 -1.6260 -0.0798 -0.5572

Report data Creative Commons License
This HTML file Creative Commons License