GENERAL INFO

Title: 000270752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H9NO4
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: -1045.67076369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6425 0.7647 -0.0193 1.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5433 -145.7214 -134.6765 0.9349 -2.3224 -4.5872

JOB |

Energies

Energy Value Units
SCF Done: -1045.67076588 Eh
Zero-point correction 0.222959 Eh
Thermal correction to Energy 0.240191 Eh
Thermal correction to Enthalpy 0.241135 Eh
Thermal correction to Gibbs Free Energy 0.176846 Eh
Sum of electronic and zero-point Energies -1045.447807 Eh
Sum of electronic and thermal Energies -1045.430575 Eh
Sum of electronic and thermal Enthalpies -1045.429631 Eh
Sum of electronic and thermal Free Energies -1045.493920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6441 -0.7612 -0.0163 1.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6566 -145.6911 -134.7064 1.1128 2.3245 4.6294

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