GENERAL INFO

Title: 000051401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 3 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: -1244.82337219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3332 -2.7487 0.5312 3.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1718 -166.0716 -164.7380 -28.4090 32.9182 5.5319

JOB |

Energies

Energy Value Units
SCF Done: -1244.82334191 Eh
Zero-point correction 0.468388 Eh
Thermal correction to Energy 0.495779 Eh
Thermal correction to Enthalpy 0.496723 Eh
Thermal correction to Gibbs Free Energy 0.405009 Eh
Sum of electronic and zero-point Energies -1244.354954 Eh
Sum of electronic and thermal Energies -1244.327563 Eh
Sum of electronic and thermal Enthalpies -1244.326619 Eh
Sum of electronic and thermal Free Energies -1244.418333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1489 2.6231 -1.3345 3.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7911 -161.0044 -166.9115 14.0528 -39.1738 2.1675

Report data Creative Commons License
This HTML file Creative Commons License