GENERAL INFO

Title: 000176566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1369.93429286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2808 -2.1434 1.4033 4.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3284 -158.6433 -173.0458 8.9153 11.7928 -0.9072

JOB |

Energies

Energy Value Units
SCF Done: -1369.93429572 Eh
Zero-point correction 0.337086 Eh
Thermal correction to Energy 0.362278 Eh
Thermal correction to Enthalpy 0.363222 Eh
Thermal correction to Gibbs Free Energy 0.278098 Eh
Sum of electronic and zero-point Energies -1369.597210 Eh
Sum of electronic and thermal Energies -1369.572018 Eh
Sum of electronic and thermal Enthalpies -1369.571073 Eh
Sum of electronic and thermal Free Energies -1369.656198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2544 2.2510 1.3122 4.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3530 -158.1466 -172.0476 9.2611 -11.7869 0.6202

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