GENERAL INFO

Title: 000182794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 N 3 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: -1240.04637845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4619 0.1129 0.4219 1.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3518 -169.4214 -181.0448 -33.1080 -3.3397 4.0824

JOB |

Energies

Energy Value Units
SCF Done: -1240.04637550 Eh
Zero-point correction 0.381096 Eh
Thermal correction to Energy 0.404437 Eh
Thermal correction to Enthalpy 0.405381 Eh
Thermal correction to Gibbs Free Energy 0.325673 Eh
Sum of electronic and zero-point Energies -1239.665280 Eh
Sum of electronic and thermal Energies -1239.641938 Eh
Sum of electronic and thermal Enthalpies -1239.640994 Eh
Sum of electronic and thermal Free Energies -1239.720702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4615 0.1312 -0.4180 1.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9559 -169.3223 -181.3199 33.1663 -2.1847 -3.6674

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