GENERAL INFO

Title: 000223150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O8
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: -1404.95788304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -8.3590 0.0145 8.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0793 -162.4426 -174.2552 0.0429 24.7332 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -1404.95790178 Eh
Zero-point correction 0.317765 Eh
Thermal correction to Energy 0.344551 Eh
Thermal correction to Enthalpy 0.345496 Eh
Thermal correction to Gibbs Free Energy 0.256009 Eh
Sum of electronic and zero-point Energies -1404.640137 Eh
Sum of electronic and thermal Energies -1404.613350 Eh
Sum of electronic and thermal Enthalpies -1404.612406 Eh
Sum of electronic and thermal Free Energies -1404.701893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0047 -8.3590 8.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4601 -174.8740 -165.6081 -24.0253 0.0066 0.0038

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