GENERAL INFO

Title: 000265482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2O5
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: -1369.76313462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 9.0885 3.6556 9.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9659 -179.9758 -175.9832 0.3231 -12.2573 -13.6713

JOB |

Energies

Energy Value Units
SCF Done: -1369.76304083 Eh
Zero-point correction 0.336603 Eh
Thermal correction to Energy 0.361505 Eh
Thermal correction to Enthalpy 0.362449 Eh
Thermal correction to Gibbs Free Energy 0.277316 Eh
Sum of electronic and zero-point Energies -1369.426438 Eh
Sum of electronic and thermal Energies -1369.401536 Eh
Sum of electronic and thermal Enthalpies -1369.400592 Eh
Sum of electronic and thermal Free Energies -1369.485725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3740 9.6020 1.9047 9.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4951 -181.8340 -172.4983 0.6992 -15.9469 -10.6862

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