GENERAL INFO

Title: 000270504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O4
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: -1218.54217979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9076 -4.5651 3.2842 5.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5115 -160.7819 -150.9600 -23.1439 8.3598 3.4675

JOB |

Energies

Energy Value Units
SCF Done: -1218.54218198 Eh
Zero-point correction 0.319827 Eh
Thermal correction to Energy 0.343162 Eh
Thermal correction to Enthalpy 0.344107 Eh
Thermal correction to Gibbs Free Energy 0.263200 Eh
Sum of electronic and zero-point Energies -1218.222355 Eh
Sum of electronic and thermal Energies -1218.199020 Eh
Sum of electronic and thermal Enthalpies -1218.198075 Eh
Sum of electronic and thermal Free Energies -1218.278982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9889 -2.1980 -5.1453 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2090 -154.9080 -157.7978 15.3189 17.9528 -6.1877

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