GENERAL INFO

Title: 000280087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18N2O
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: -1146.70636877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5331 -1.1060 -2.1933 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6826 -143.3643 -160.8755 14.3817 1.6237 -1.8340

JOB |

Energies

Energy Value Units
SCF Done: -1146.70636372 Eh
Zero-point correction 0.358616 Eh
Thermal correction to Energy 0.380650 Eh
Thermal correction to Enthalpy 0.381594 Eh
Thermal correction to Gibbs Free Energy 0.306258 Eh
Sum of electronic and zero-point Energies -1146.347747 Eh
Sum of electronic and thermal Energies -1146.325714 Eh
Sum of electronic and thermal Enthalpies -1146.324770 Eh
Sum of electronic and thermal Free Energies -1146.400105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5400 1.4438 1.9784 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7285 -145.4750 -160.4629 -14.5856 -0.7160 -2.7161

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