GENERAL INFO

Title: 000284948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O6
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: -1369.01226750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 -6.5509 -4.4591 7.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5054 -161.6501 -173.4234 6.0931 -6.7683 -8.3773

JOB |

Energies

Energy Value Units
SCF Done: -1369.01225559 Eh
Zero-point correction 0.329464 Eh
Thermal correction to Energy 0.354657 Eh
Thermal correction to Enthalpy 0.355601 Eh
Thermal correction to Gibbs Free Energy 0.270203 Eh
Sum of electronic and zero-point Energies -1368.682792 Eh
Sum of electronic and thermal Energies -1368.657599 Eh
Sum of electronic and thermal Enthalpies -1368.656654 Eh
Sum of electronic and thermal Free Energies -1368.742052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 -5.7355 -4.9258 7.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2686 -161.2982 -174.0040 4.9961 -8.3402 -4.8097

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