GENERAL INFO

Title: 000224101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H14N2O3
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: -1332.58309561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9067 0.3931 -1.5941 2.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2915 -182.7154 -180.3815 8.8124 -34.7020 -0.4780

JOB |

Energies

Energy Value Units
SCF Done: -1332.58311736 Eh
Zero-point correction 0.326813 Eh
Thermal correction to Energy 0.349595 Eh
Thermal correction to Enthalpy 0.350539 Eh
Thermal correction to Gibbs Free Energy 0.272967 Eh
Sum of electronic and zero-point Energies -1332.256304 Eh
Sum of electronic and thermal Energies -1332.233523 Eh
Sum of electronic and thermal Enthalpies -1332.232579 Eh
Sum of electronic and thermal Free Energies -1332.310150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9557 1.5838 0.0287 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4552 -177.8709 -182.8032 37.9656 0.0111 -0.0101

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