GENERAL INFO

Title: 000295531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N2O4
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: -1410.08076075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.5801 0.0002 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9117 -143.7645 -191.3824 -0.0031 0.5092 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1410.08075945 Eh
Zero-point correction 0.372637 Eh
Thermal correction to Energy 0.397072 Eh
Thermal correction to Enthalpy 0.398016 Eh
Thermal correction to Gibbs Free Energy 0.313483 Eh
Sum of electronic and zero-point Energies -1409.708122 Eh
Sum of electronic and thermal Energies -1409.683687 Eh
Sum of electronic and thermal Enthalpies -1409.682743 Eh
Sum of electronic and thermal Free Energies -1409.767277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5801 0.0002 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9218 -144.3754 -191.3723 0.0000 0.7380 0.0015

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