GENERAL INFO

Title: 000134184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 O 5
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: -1371.15376731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6642 -0.4304 -2.6622 3.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8269 -164.0742 -169.1781 13.7327 -2.0156 8.1348

JOB |

Energies

Energy Value Units
SCF Done: -1371.15370973 Eh
Zero-point correction 0.357922 Eh
Thermal correction to Energy 0.383344 Eh
Thermal correction to Enthalpy 0.384289 Eh
Thermal correction to Gibbs Free Energy 0.300903 Eh
Sum of electronic and zero-point Energies -1370.795788 Eh
Sum of electronic and thermal Energies -1370.770365 Eh
Sum of electronic and thermal Enthalpies -1370.769421 Eh
Sum of electronic and thermal Free Energies -1370.852807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5973 2.0378 1.8648 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3033 -158.1804 -174.9837 -8.9824 11.1246 -1.0767

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