GENERAL INFO

Title: 000268733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164268
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: -1299.39924865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7687 -0.0073 -1.1046 1.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3017 -170.6857 -172.3768 -3.8252 2.2195 0.8738

JOB |

Energies

Energy Value Units
SCF Done: -1299.39915355 Eh
Zero-point correction 0.411237 Eh
Thermal correction to Energy 0.435675 Eh
Thermal correction to Enthalpy 0.436619 Eh
Thermal correction to Gibbs Free Energy 0.355512 Eh
Sum of electronic and zero-point Energies -1298.987916 Eh
Sum of electronic and thermal Energies -1298.963478 Eh
Sum of electronic and thermal Enthalpies -1298.962534 Eh
Sum of electronic and thermal Free Energies -1299.043642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7386 -0.6592 0.9114 1.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8386 -170.6646 -172.7206 1.8929 3.9395 0.0270

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