GENERAL INFO

Title: 000276823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O6
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: -1252.17951430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 11.7656 0.0006 11.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8848 -157.8953 -151.2980 0.0035 -1.6356 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1252.17951593 Eh
Zero-point correction 0.264745 Eh
Thermal correction to Energy 0.287113 Eh
Thermal correction to Enthalpy 0.288058 Eh
Thermal correction to Gibbs Free Energy 0.208289 Eh
Sum of electronic and zero-point Energies -1251.914771 Eh
Sum of electronic and thermal Energies -1251.892402 Eh
Sum of electronic and thermal Enthalpies -1251.891458 Eh
Sum of electronic and thermal Free Energies -1251.971227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -11.7657 -0.0001 11.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0849 -153.7446 -151.0978 0.0045 2.5539 0.0012

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