GENERAL INFO

Title: 000261724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168980
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: -1404.95909987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0124 0.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.6703 -171.7424 -158.9582 20.8521 -0.0137 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -1404.95909722 Eh
Zero-point correction 0.319616 Eh
Thermal correction to Energy 0.345754 Eh
Thermal correction to Enthalpy 0.346698 Eh
Thermal correction to Gibbs Free Energy 0.255451 Eh
Sum of electronic and zero-point Energies -1404.639481 Eh
Sum of electronic and thermal Energies -1404.613343 Eh
Sum of electronic and thermal Enthalpies -1404.612399 Eh
Sum of electronic and thermal Free Energies -1404.703646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0124 0.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.8232 -171.5901 -158.9581 20.4085 0.0403 -0.0012

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