GENERAL INFO

Title: 000117622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 N 2 O 4
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: -1408.95466073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0055 -0.0002 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3258 -190.3219 -185.3326 0.9264 -16.4380 -0.2442

JOB |

Energies

Energy Value Units
SCF Done: -1408.95465951 Eh
Zero-point correction 0.350840 Eh
Thermal correction to Energy 0.376185 Eh
Thermal correction to Enthalpy 0.377129 Eh
Thermal correction to Gibbs Free Energy 0.292111 Eh
Sum of electronic and zero-point Energies -1408.603819 Eh
Sum of electronic and thermal Energies -1408.578474 Eh
Sum of electronic and thermal Enthalpies -1408.577530 Eh
Sum of electronic and thermal Free Energies -1408.662549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0001 -0.0054 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0622 -183.5810 -190.3357 20.3920 -0.0405 -0.0023

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