GENERAL INFO

Title: 000106075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 17 N 3 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: -1275.89614102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6068 -0.2078 -1.9309 4.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7935 -172.6378 -163.6622 -6.6304 28.5954 -13.1781

JOB |

Energies

Energy Value Units
SCF Done: -1275.89618286 Eh
Zero-point correction 0.354615 Eh
Thermal correction to Energy 0.378028 Eh
Thermal correction to Enthalpy 0.378972 Eh
Thermal correction to Gibbs Free Energy 0.299581 Eh
Sum of electronic and zero-point Energies -1275.541567 Eh
Sum of electronic and thermal Energies -1275.518155 Eh
Sum of electronic and thermal Enthalpies -1275.517211 Eh
Sum of electronic and thermal Free Energies -1275.596602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6876 -1.3856 -1.1239 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5058 -150.1734 -181.7384 -29.1326 -5.6353 -5.0161

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