GENERAL INFO

Title: 000253571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O5
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: -1101.07966100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1844 4.8248 -0.5651 5.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8108 -130.1582 -133.3148 -10.6593 0.5767 0.1857

JOB |

Energies

Energy Value Units
SCF Done: -1101.07965997 Eh
Zero-point correction 0.252401 Eh
Thermal correction to Energy 0.270952 Eh
Thermal correction to Enthalpy 0.271896 Eh
Thermal correction to Gibbs Free Energy 0.201355 Eh
Sum of electronic and zero-point Energies -1100.827259 Eh
Sum of electronic and thermal Energies -1100.808708 Eh
Sum of electronic and thermal Enthalpies -1100.807764 Eh
Sum of electronic and thermal Free Energies -1100.878305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2587 -4.7811 -0.7474 5.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5038 -130.5533 -133.3421 -10.0455 -0.7349 -0.1667

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