GENERAL INFO

Title: 000173707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107548
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: -1177.44061928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7442 -1.0810 1.5389 6.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4648 -135.2013 -138.2897 9.3498 36.9150 -13.6204

JOB |

Energies

Energy Value Units
SCF Done: -1177.44052918 Eh
Zero-point correction 0.278593 Eh
Thermal correction to Energy 0.300401 Eh
Thermal correction to Enthalpy 0.301345 Eh
Thermal correction to Gibbs Free Energy 0.222667 Eh
Sum of electronic and zero-point Energies -1177.161936 Eh
Sum of electronic and thermal Energies -1177.140128 Eh
Sum of electronic and thermal Enthalpies -1177.139184 Eh
Sum of electronic and thermal Free Energies -1177.217862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0158 -0.3925 -0.4371 6.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8904 -129.2581 -135.9083 -7.8156 32.6202 17.0361

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