GENERAL INFO

Title: 000047264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 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: -1167.70453349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6777 0.1468 -0.5019 3.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8469 -149.7240 -154.9679 4.0752 -2.8774 2.8533

JOB |

Energies

Energy Value Units
SCF Done: -1167.70454952 Eh
Zero-point correction 0.366226 Eh
Thermal correction to Energy 0.388929 Eh
Thermal correction to Enthalpy 0.389873 Eh
Thermal correction to Gibbs Free Energy 0.312693 Eh
Sum of electronic and zero-point Energies -1167.338324 Eh
Sum of electronic and thermal Energies -1167.315620 Eh
Sum of electronic and thermal Enthalpies -1167.314676 Eh
Sum of electronic and thermal Free Energies -1167.391857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6091 0.6962 0.5375 3.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2602 -148.9055 -154.8666 -1.7267 -3.1768 -2.4202

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