GENERAL INFO

Title: 000174236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1036.27165321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0185 -0.6299 1.9929 5.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1910 -137.9416 -145.2374 7.5727 -0.0590 1.8786

JOB |

Energies

Energy Value Units
SCF Done: -1036.27165926 Eh
Zero-point correction 0.424676 Eh
Thermal correction to Energy 0.445277 Eh
Thermal correction to Enthalpy 0.446221 Eh
Thermal correction to Gibbs Free Energy 0.377845 Eh
Sum of electronic and zero-point Energies -1035.846983 Eh
Sum of electronic and thermal Energies -1035.826382 Eh
Sum of electronic and thermal Enthalpies -1035.825438 Eh
Sum of electronic and thermal Free Energies -1035.893815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0299 -0.5618 1.9846 5.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3663 -138.1388 -145.3345 7.4041 0.3837 1.8966

Report data Creative Commons License
This HTML file Creative Commons License