GENERAL INFO

Title: 000134426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74449
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: -1093.74368858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4848 2.3790 -0.2373 2.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7622 -158.2281 -144.9360 -13.5228 -5.5286 0.4663

JOB |

Energies

Energy Value Units
SCF Done: -1093.74368270 Eh
Zero-point correction 0.384450 Eh
Thermal correction to Energy 0.406617 Eh
Thermal correction to Enthalpy 0.407561 Eh
Thermal correction to Gibbs Free Energy 0.331657 Eh
Sum of electronic and zero-point Energies -1093.359233 Eh
Sum of electronic and thermal Energies -1093.337066 Eh
Sum of electronic and thermal Enthalpies -1093.336122 Eh
Sum of electronic and thermal Free Energies -1093.412026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 2.4868 0.2767 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4837 -160.4225 -145.0108 13.4824 -5.3672 -0.2270

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