GENERAL INFO

Title: 000212117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2O3
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: -1299.33924083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3187 5.0416 -3.5869 6.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5693 -178.5719 -173.2817 5.7590 -11.0080 -3.2495

JOB |

Energies

Energy Value Units
SCF Done: -1299.33927183 Eh
Zero-point correction 0.406837 Eh
Thermal correction to Energy 0.433570 Eh
Thermal correction to Enthalpy 0.434514 Eh
Thermal correction to Gibbs Free Energy 0.343922 Eh
Sum of electronic and zero-point Energies -1298.932434 Eh
Sum of electronic and thermal Energies -1298.905702 Eh
Sum of electronic and thermal Enthalpies -1298.904757 Eh
Sum of electronic and thermal Free Energies -1298.995350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2475 5.3577 3.1237 6.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9846 -177.8942 -174.5302 -6.7100 -9.6770 3.4649

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