GENERAL INFO

Title: 000291619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O6
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: -1254.75100152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9571 4.1868 1.3224 4.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0466 -152.4229 -150.9660 -10.7261 0.9370 -3.1702

JOB |

Energies

Energy Value Units
SCF Done: -1254.75093421 Eh
Zero-point correction 0.309300 Eh
Thermal correction to Energy 0.334327 Eh
Thermal correction to Enthalpy 0.335271 Eh
Thermal correction to Gibbs Free Energy 0.253612 Eh
Sum of electronic and zero-point Energies -1254.441634 Eh
Sum of electronic and thermal Energies -1254.416607 Eh
Sum of electronic and thermal Enthalpies -1254.415663 Eh
Sum of electronic and thermal Free Energies -1254.497323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2447 -4.2607 1.4054 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2691 -147.8850 -150.1871 -16.4858 1.6563 1.1268

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