GENERAL INFO

Title: 000281027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H29NO2
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: -1211.74082908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1642 -0.9358 -1.1566 1.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3204 -168.9726 -161.6275 -9.8796 -7.3387 -3.6388

JOB |

Energies

Energy Value Units
SCF Done: -1211.74074318 Eh
Zero-point correction 0.479172 Eh
Thermal correction to Energy 0.507213 Eh
Thermal correction to Enthalpy 0.508157 Eh
Thermal correction to Gibbs Free Energy 0.418859 Eh
Sum of electronic and zero-point Energies -1211.261571 Eh
Sum of electronic and thermal Energies -1211.233530 Eh
Sum of electronic and thermal Enthalpies -1211.232586 Eh
Sum of electronic and thermal Free Energies -1211.321884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9881 -0.3240 1.5767 1.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3313 -164.7728 -168.5576 3.4426 -9.3426 6.5369

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