GENERAL INFO

Title: 000206995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6
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: -1253.48356030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1767 4.6723 -0.5861 4.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9405 -151.2386 -153.6376 6.1109 10.8100 -9.5322

JOB |

Energies

Energy Value Units
SCF Done: -1253.48355758 Eh
Zero-point correction 0.287995 Eh
Thermal correction to Energy 0.311204 Eh
Thermal correction to Enthalpy 0.312148 Eh
Thermal correction to Gibbs Free Energy 0.232289 Eh
Sum of electronic and zero-point Energies -1253.195562 Eh
Sum of electronic and thermal Energies -1253.172353 Eh
Sum of electronic and thermal Enthalpies -1253.171409 Eh
Sum of electronic and thermal Free Energies -1253.251269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 -4.4919 -1.3282 4.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0047 -151.4676 -150.2427 13.9536 -11.2293 8.7087

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