GENERAL INFO

Title: 000264092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O8
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: -1326.43144070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0005 3.9237 3.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8107 -128.5765 -168.3270 -16.8735 0.0033 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1326.43139064 Eh
Zero-point correction 0.261131 Eh
Thermal correction to Energy 0.285406 Eh
Thermal correction to Enthalpy 0.286350 Eh
Thermal correction to Gibbs Free Energy 0.204252 Eh
Sum of electronic and zero-point Energies -1326.170260 Eh
Sum of electronic and thermal Energies -1326.145985 Eh
Sum of electronic and thermal Enthalpies -1326.145041 Eh
Sum of electronic and thermal Free Energies -1326.227139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.9235 0.0806 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0481 -168.0783 -146.3502 -0.3106 -15.4796 0.4478

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