GENERAL INFO

Title: 000063831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 N 2 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: -1223.01756962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1673 0.2486 3.0182 5.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4013 -160.8317 -161.4854 -9.3331 4.5959 5.0971

JOB |

Energies

Energy Value Units
SCF Done: -1223.01757826 Eh
Zero-point correction 0.380846 Eh
Thermal correction to Energy 0.405517 Eh
Thermal correction to Enthalpy 0.406461 Eh
Thermal correction to Gibbs Free Energy 0.322849 Eh
Sum of electronic and zero-point Energies -1222.636732 Eh
Sum of electronic and thermal Energies -1222.612061 Eh
Sum of electronic and thermal Enthalpies -1222.611117 Eh
Sum of electronic and thermal Free Energies -1222.694730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1382 0.2715 3.0659 5.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9663 -160.7133 -161.3653 -9.9068 4.3909 4.9693

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