GENERAL INFO

Title: 000052491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 2 O 6
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: -1560.50516473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4808 2.8289 0.1760 3.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8781 -162.6507 -196.2505 14.1370 -14.2258 4.2463

JOB |

Energies

Energy Value Units
SCF Done: -1560.50516295 Eh
Zero-point correction 0.381074 Eh
Thermal correction to Energy 0.408531 Eh
Thermal correction to Enthalpy 0.409475 Eh
Thermal correction to Gibbs Free Energy 0.322389 Eh
Sum of electronic and zero-point Energies -1560.124089 Eh
Sum of electronic and thermal Energies -1560.096632 Eh
Sum of electronic and thermal Enthalpies -1560.095687 Eh
Sum of electronic and thermal Free Energies -1560.182774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4623 -2.8404 0.1396 3.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9803 -162.4906 -196.4533 13.7503 14.4154 -3.6949

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