GENERAL INFO

Title: 000175469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 6
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: -1177.43221194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1034 0.8823 3.8724 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1675 -125.0748 -147.5328 8.3182 -9.3673 9.9548

JOB |

Energies

Energy Value Units
SCF Done: -1177.43225251 Eh
Zero-point correction 0.274816 Eh
Thermal correction to Energy 0.297989 Eh
Thermal correction to Enthalpy 0.298933 Eh
Thermal correction to Gibbs Free Energy 0.220283 Eh
Sum of electronic and zero-point Energies -1177.157437 Eh
Sum of electronic and thermal Energies -1177.134264 Eh
Sum of electronic and thermal Enthalpies -1177.133319 Eh
Sum of electronic and thermal Free Energies -1177.211970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5590 -1.0079 -4.0925 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3065 -129.8047 -144.1313 -9.1474 8.6162 12.3186

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