GENERAL INFO

Title: 000122492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 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: -1199.44757449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6161 0.2831 -0.3010 5.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0006 -139.6264 -142.5852 6.5090 -5.4629 0.5728

JOB |

Energies

Energy Value Units
SCF Done: -1199.44753342 Eh
Zero-point correction 0.294846 Eh
Thermal correction to Energy 0.317610 Eh
Thermal correction to Enthalpy 0.318554 Eh
Thermal correction to Gibbs Free Energy 0.236380 Eh
Sum of electronic and zero-point Energies -1199.152687 Eh
Sum of electronic and thermal Energies -1199.129924 Eh
Sum of electronic and thermal Enthalpies -1199.128980 Eh
Sum of electronic and thermal Free Energies -1199.211154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6195 0.1205 0.3371 5.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9249 -138.9272 -142.6734 -3.6252 6.1347 -0.1911

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