GENERAL INFO

Title: 000089556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 N 1 O 3
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: -1284.52864780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9137 0.7852 5.6825 6.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3968 -159.9303 -190.7913 3.8742 7.7059 -10.4674

JOB |

Energies

Energy Value Units
SCF Done: -1284.52870024 Eh
Zero-point correction 0.441858 Eh
Thermal correction to Energy 0.469057 Eh
Thermal correction to Enthalpy 0.470001 Eh
Thermal correction to Gibbs Free Energy 0.383983 Eh
Sum of electronic and zero-point Energies -1284.086842 Eh
Sum of electronic and thermal Energies -1284.059643 Eh
Sum of electronic and thermal Enthalpies -1284.058699 Eh
Sum of electronic and thermal Free Energies -1284.144717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8862 1.0641 -5.6516 6.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8864 -160.9414 -189.5017 -3.2637 7.8282 11.8784

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