GENERAL INFO

Title: 000214126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H29NO2
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: -1211.72286832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6453 0.2559 1.3589 1.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9281 -169.2802 -161.5559 -4.8580 5.0190 3.4571

JOB |

Energies

Energy Value Units
SCF Done: -1211.72280575 Eh
Zero-point correction 0.482247 Eh
Thermal correction to Energy 0.509940 Eh
Thermal correction to Enthalpy 0.510884 Eh
Thermal correction to Gibbs Free Energy 0.418321 Eh
Sum of electronic and zero-point Energies -1211.240559 Eh
Sum of electronic and thermal Energies -1211.212865 Eh
Sum of electronic and thermal Enthalpies -1211.211921 Eh
Sum of electronic and thermal Free Energies -1211.304485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9589 1.1515 -0.2879 1.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0396 -159.0198 -173.1603 -2.0695 4.5601 0.4580

Report data Creative Commons License
This HTML file Creative Commons License