GENERAL INFO

Title: 000263931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O7
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: -1175.41987078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9219 0.9905 -4.4970 5.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1108 -139.3733 -134.7265 11.2554 26.6937 4.0279

JOB |

Energies

Energy Value Units
SCF Done: -1175.41994635 Eh
Zero-point correction 0.250486 Eh
Thermal correction to Energy 0.271067 Eh
Thermal correction to Enthalpy 0.272011 Eh
Thermal correction to Gibbs Free Energy 0.199294 Eh
Sum of electronic and zero-point Energies -1175.169461 Eh
Sum of electronic and thermal Energies -1175.148880 Eh
Sum of electronic and thermal Enthalpies -1175.147935 Eh
Sum of electronic and thermal Free Energies -1175.220652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8838 -2.1226 -4.1139 5.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2664 -141.8186 -137.3149 16.0915 18.9186 1.6222

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