GENERAL INFO

Title: 000247852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H27NO
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: -1135.38331653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7398 -0.5389 0.6739 3.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2525 -163.8729 -162.1807 -1.2733 1.4548 -10.3166

JOB |

Energies

Energy Value Units
SCF Done: -1135.38334309 Eh
Zero-point correction 0.456236 Eh
Thermal correction to Energy 0.481969 Eh
Thermal correction to Enthalpy 0.482913 Eh
Thermal correction to Gibbs Free Energy 0.397674 Eh
Sum of electronic and zero-point Energies -1134.927108 Eh
Sum of electronic and thermal Energies -1134.901374 Eh
Sum of electronic and thermal Enthalpies -1134.900430 Eh
Sum of electronic and thermal Free Energies -1134.985669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7862 -0.6179 0.1293 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1546 -153.0215 -173.0494 -1.2238 -0.3343 -2.6265

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