GENERAL INFO

Title: 000036453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1282.99080493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7833 2.2951 1.8775 3.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9432 -163.9131 -177.9816 0.2204 -4.7841 -5.0800

JOB |

Energies

Energy Value Units
SCF Done: -1282.99083305 Eh
Zero-point correction 0.485680 Eh
Thermal correction to Energy 0.514339 Eh
Thermal correction to Enthalpy 0.515284 Eh
Thermal correction to Gibbs Free Energy 0.423544 Eh
Sum of electronic and zero-point Energies -1282.505153 Eh
Sum of electronic and thermal Energies -1282.476494 Eh
Sum of electronic and thermal Enthalpies -1282.475550 Eh
Sum of electronic and thermal Free Energies -1282.567289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 -2.1391 1.9933 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3597 -163.5731 -178.0635 0.0922 5.5083 3.9465

Report data Creative Commons License
This HTML file Creative Commons License