GENERAL INFO

Title: 000034414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1253.49477464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4407 5.6933 -1.6565 6.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3040 -142.3302 -153.7154 1.8614 15.2727 -11.2632

JOB |

Energies

Energy Value Units
SCF Done: -1253.49479943 Eh
Zero-point correction 0.288538 Eh
Thermal correction to Energy 0.311459 Eh
Thermal correction to Enthalpy 0.312403 Eh
Thermal correction to Gibbs Free Energy 0.234258 Eh
Sum of electronic and zero-point Energies -1253.206261 Eh
Sum of electronic and thermal Energies -1253.183341 Eh
Sum of electronic and thermal Enthalpies -1253.182396 Eh
Sum of electronic and thermal Free Energies -1253.260542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7747 6.1025 -1.4330 6.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8110 -139.1467 -154.0614 6.0174 16.9217 -9.0393

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