GENERAL INFO

Title: 000000327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1248.18425399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7113 -4.3972 -0.4018 5.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9704 -134.7032 -136.2736 -25.4673 -1.8284 -0.3369

JOB |

Energies

Energy Value Units
SCF Done: -1248.18424562 Eh
Zero-point correction 0.210748 Eh
Thermal correction to Energy 0.230640 Eh
Thermal correction to Enthalpy 0.231584 Eh
Thermal correction to Gibbs Free Energy 0.161949 Eh
Sum of electronic and zero-point Energies -1247.973497 Eh
Sum of electronic and thermal Energies -1247.953605 Eh
Sum of electronic and thermal Enthalpies -1247.952661 Eh
Sum of electronic and thermal Free Energies -1248.022296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6843 -4.4382 0.0035 5.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6382 -135.2506 -136.2173 -25.6003 0.0011 0.0088

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