GENERAL INFO

Title: 000150456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 1 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: -1211.68770377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1914 0.8226 1.7392 3.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5579 -161.0538 -170.1090 1.4038 4.2119 -3.3949

JOB |

Energies

Energy Value Units
SCF Done: -1211.68771022 Eh
Zero-point correction 0.479498 Eh
Thermal correction to Energy 0.507346 Eh
Thermal correction to Enthalpy 0.508290 Eh
Thermal correction to Gibbs Free Energy 0.419121 Eh
Sum of electronic and zero-point Energies -1211.208212 Eh
Sum of electronic and thermal Energies -1211.180364 Eh
Sum of electronic and thermal Enthalpies -1211.179420 Eh
Sum of electronic and thermal Free Energies -1211.268589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1972 -0.9415 1.6663 3.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0617 -161.1575 -170.2185 1.3912 -3.3920 3.5152

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