GENERAL INFO

Title: 000057958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 5
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: -1178.52294124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4377 2.9937 -0.8261 6.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8786 -134.7579 -146.7764 2.8669 -7.1373 5.2530

JOB |

Energies

Energy Value Units
SCF Done: -1178.52293786 Eh
Zero-point correction 0.289573 Eh
Thermal correction to Energy 0.310567 Eh
Thermal correction to Enthalpy 0.311511 Eh
Thermal correction to Gibbs Free Energy 0.238625 Eh
Sum of electronic and zero-point Energies -1178.233365 Eh
Sum of electronic and thermal Energies -1178.212371 Eh
Sum of electronic and thermal Enthalpies -1178.211427 Eh
Sum of electronic and thermal Free Energies -1178.284313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4705 -2.9319 -0.8319 6.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4911 -135.0815 -146.8802 2.2549 7.1986 -5.2769

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