GENERAL INFO

Title: 000073773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 3 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: -1321.10613875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4315 -0.9271 7.2031 7.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3591 -140.1742 -194.8924 1.7266 -8.5159 10.3137

JOB |

Energies

Energy Value Units
SCF Done: -1321.10608842 Eh
Zero-point correction 0.490718 Eh
Thermal correction to Energy 0.521598 Eh
Thermal correction to Enthalpy 0.522542 Eh
Thermal correction to Gibbs Free Energy 0.425673 Eh
Sum of electronic and zero-point Energies -1320.615371 Eh
Sum of electronic and thermal Energies -1320.584491 Eh
Sum of electronic and thermal Enthalpies -1320.583547 Eh
Sum of electronic and thermal Free Energies -1320.680416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 0.6779 -7.2421 7.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4006 -139.1556 -196.3707 1.5754 4.8652 10.1793

Report data Creative Commons License
This HTML file Creative Commons License