GENERAL INFO

Title: 000260310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O2
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: -1150.44302059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3866 0.3602 -0.8228 0.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8363 -164.9124 -150.8396 -9.4121 -3.1005 5.8989

JOB |

Energies

Energy Value Units
SCF Done: -1150.44296161 Eh
Zero-point correction 0.440390 Eh
Thermal correction to Energy 0.463374 Eh
Thermal correction to Enthalpy 0.464318 Eh
Thermal correction to Gibbs Free Energy 0.385714 Eh
Sum of electronic and zero-point Energies -1150.002572 Eh
Sum of electronic and thermal Energies -1149.979588 Eh
Sum of electronic and thermal Enthalpies -1149.978643 Eh
Sum of electronic and thermal Free Energies -1150.057248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3609 -0.6445 -0.6396 0.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3393 -167.3420 -149.7695 -7.2454 7.4927 1.8561

Report data Creative Commons License
This HTML file Creative Commons License