GENERAL INFO

Title: 000027249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 O 1
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: -1189.46634982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2264 0.0092 0.8585 2.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0124 -172.6737 -164.6603 -3.5007 3.8029 6.7014

JOB |

Energies

Energy Value Units
SCF Done: -1189.46645748 Eh
Zero-point correction 0.456220 Eh
Thermal correction to Energy 0.478973 Eh
Thermal correction to Enthalpy 0.479917 Eh
Thermal correction to Gibbs Free Energy 0.404602 Eh
Sum of electronic and zero-point Energies -1189.010238 Eh
Sum of electronic and thermal Energies -1188.987484 Eh
Sum of electronic and thermal Enthalpies -1188.986540 Eh
Sum of electronic and thermal Free Energies -1189.061855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2254 -0.1094 0.8557 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5327 -172.0319 -164.8255 -4.5630 4.2331 6.5671

Report data Creative Commons License
This HTML file Creative Commons License