GENERAL INFO

Title: 000214153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H31NO2
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: -1212.89325973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2654 -1.0232 -1.2746 2.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7920 -169.6146 -164.1876 0.1509 -2.0176 0.4901

JOB |

Energies

Energy Value Units
SCF Done: -1212.89325158 Eh
Zero-point correction 0.504008 Eh
Thermal correction to Energy 0.532279 Eh
Thermal correction to Enthalpy 0.533224 Eh
Thermal correction to Gibbs Free Energy 0.442206 Eh
Sum of electronic and zero-point Energies -1212.389244 Eh
Sum of electronic and thermal Energies -1212.360972 Eh
Sum of electronic and thermal Enthalpies -1212.360028 Eh
Sum of electronic and thermal Free Energies -1212.451046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5849 -0.6461 1.1605 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9487 -168.3532 -164.5189 -2.5550 -2.0136 -0.3764

Report data Creative Commons License
This HTML file Creative Commons License