GENERAL INFO

Title: 000123839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 11
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: -1629.32453256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3112 -1.3681 -1.6426 3.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3648 -178.2906 -166.0298 -1.7275 -6.9851 2.6565

JOB |

Energies

Energy Value Units
SCF Done: -1629.32457799 Eh
Zero-point correction 0.308217 Eh
Thermal correction to Energy 0.336805 Eh
Thermal correction to Enthalpy 0.337750 Eh
Thermal correction to Gibbs Free Energy 0.244461 Eh
Sum of electronic and zero-point Energies -1629.016361 Eh
Sum of electronic and thermal Energies -1628.987773 Eh
Sum of electronic and thermal Enthalpies -1628.986828 Eh
Sum of electronic and thermal Free Energies -1629.080117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3853 -0.6231 1.9195 3.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4683 -178.3212 -166.6045 -1.2142 -6.0800 2.5027

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