GENERAL INFO

Title: 000056441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1294.85582938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0041 6.1501 2.0080 6.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7161 -162.7757 -169.4086 12.8901 14.5197 -10.3379

JOB |

Energies

Energy Value Units
SCF Done: -1294.85575749 Eh
Zero-point correction 0.336530 Eh
Thermal correction to Energy 0.360050 Eh
Thermal correction to Enthalpy 0.360994 Eh
Thermal correction to Gibbs Free Energy 0.280194 Eh
Sum of electronic and zero-point Energies -1294.519228 Eh
Sum of electronic and thermal Energies -1294.495707 Eh
Sum of electronic and thermal Enthalpies -1294.494763 Eh
Sum of electronic and thermal Free Energies -1294.575563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3798 6.1431 -2.4963 6.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2859 -162.3825 -173.1495 -10.8530 13.8978 11.7574

Report data Creative Commons License
This HTML file Creative Commons License