GENERAL INFO

Title: 000134423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 1 O 1
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: -1093.74283817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4593 1.7862 1.3790 2.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3463 -155.9055 -152.2236 -5.0347 -8.0504 -4.2291

JOB |

Energies

Energy Value Units
SCF Done: -1093.74285925 Eh
Zero-point correction 0.384501 Eh
Thermal correction to Energy 0.406654 Eh
Thermal correction to Enthalpy 0.407598 Eh
Thermal correction to Gibbs Free Energy 0.331735 Eh
Sum of electronic and zero-point Energies -1093.358359 Eh
Sum of electronic and thermal Energies -1093.336206 Eh
Sum of electronic and thermal Enthalpies -1093.335261 Eh
Sum of electronic and thermal Free Energies -1093.411124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5626 1.7744 -1.3560 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7728 -156.5552 -152.1994 4.3675 -7.7017 4.6551

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