GENERAL INFO

Title: 000113126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 N 2 O 8
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: -1401.60125779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.6354 0.0129 0.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7418 -139.5775 -158.2154 -0.0066 0.0130 0.0284

JOB |

Energies

Energy Value Units
SCF Done: -1401.60125779 Eh
Zero-point correction 0.255608 Eh
Thermal correction to Energy 0.278627 Eh
Thermal correction to Enthalpy 0.279571 Eh
Thermal correction to Gibbs Free Energy 0.200730 Eh
Sum of electronic and zero-point Energies -1401.345650 Eh
Sum of electronic and thermal Energies -1401.322631 Eh
Sum of electronic and thermal Enthalpies -1401.321686 Eh
Sum of electronic and thermal Free Energies -1401.400528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.6354 -0.0129 0.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7417 -139.7578 -158.2154 0.0114 -0.0130 0.0266

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