GENERAL INFO

Title: 000086924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1111.37381684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5272 0.5686 1.7917 1.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3492 -152.5046 -148.2163 -5.3334 -15.2423 2.5703

JOB |

Energies

Energy Value Units
SCF Done: -1111.37379430 Eh
Zero-point correction 0.421659 Eh
Thermal correction to Energy 0.447502 Eh
Thermal correction to Enthalpy 0.448446 Eh
Thermal correction to Gibbs Free Energy 0.361194 Eh
Sum of electronic and zero-point Energies -1110.952135 Eh
Sum of electronic and thermal Energies -1110.926292 Eh
Sum of electronic and thermal Enthalpies -1110.925348 Eh
Sum of electronic and thermal Free Energies -1111.012600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5041 -1.8859 0.0375 1.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7338 -146.5821 -153.5974 16.8665 0.1056 0.0551

Report data Creative Commons License
This HTML file Creative Commons License