GENERAL INFO

Title: 000020901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 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: -1249.76840916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4653 0.2943 -1.3748 2.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6220 -169.6578 -169.9861 -2.3098 -0.0121 -4.3815

JOB |

Energies

Energy Value Units
SCF Done: -1249.76818988 Eh
Zero-point correction 0.491797 Eh
Thermal correction to Energy 0.517698 Eh
Thermal correction to Enthalpy 0.518642 Eh
Thermal correction to Gibbs Free Energy 0.430340 Eh
Sum of electronic and zero-point Energies -1249.276393 Eh
Sum of electronic and thermal Energies -1249.250492 Eh
Sum of electronic and thermal Enthalpies -1249.249548 Eh
Sum of electronic and thermal Free Energies -1249.337849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5540 0.0638 1.3035 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4202 -168.8791 -170.0896 2.0378 -0.6187 4.5256

Report data Creative Commons License
This HTML file Creative Commons License