GENERAL INFO

Title: 000206230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124164
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: -1135.38465277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7298 -2.4570 -1.6638 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5195 -161.8578 -159.9589 1.5206 0.7794 0.9029

JOB |

Energies

Energy Value Units
SCF Done: -1135.38464376 Eh
Zero-point correction 0.460807 Eh
Thermal correction to Energy 0.483962 Eh
Thermal correction to Enthalpy 0.484906 Eh
Thermal correction to Gibbs Free Energy 0.407339 Eh
Sum of electronic and zero-point Energies -1134.923837 Eh
Sum of electronic and thermal Energies -1134.900682 Eh
Sum of electronic and thermal Enthalpies -1134.899737 Eh
Sum of electronic and thermal Free Energies -1134.977304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7681 2.6082 1.3666 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1158 -161.8135 -160.0536 -1.0496 -0.8852 1.0464

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