GENERAL INFO

Title: 000122890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 20 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: -1790.07941542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.1552 -0.0006 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1569 -210.8218 -253.2862 0.0008 30.7627 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1790.07946307 Eh
Zero-point correction 0.439681 Eh
Thermal correction to Energy 0.473150 Eh
Thermal correction to Enthalpy 0.474094 Eh
Thermal correction to Gibbs Free Energy 0.371031 Eh
Sum of electronic and zero-point Energies -1789.639782 Eh
Sum of electronic and thermal Energies -1789.606313 Eh
Sum of electronic and thermal Enthalpies -1789.605369 Eh
Sum of electronic and thermal Free Energies -1789.708432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -2.1553 -0.0008 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5778 -210.3686 -253.8634 0.0035 -30.3581 0.0035

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