GENERAL INFO

Title: 000280659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO4
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: -932.602846323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1652 -2.1762 0.4775 8.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2628 -99.8376 -118.1230 -3.4495 1.0257 -4.4407

JOB |

Energies

Energy Value Units
SCF Done: -932.602914306 Eh
Zero-point correction 0.226277 Eh
Thermal correction to Energy 0.243273 Eh
Thermal correction to Enthalpy 0.244218 Eh
Thermal correction to Gibbs Free Energy 0.178424 Eh
Sum of electronic and zero-point Energies -932.376637 Eh
Sum of electronic and thermal Energies -932.359641 Eh
Sum of electronic and thermal Enthalpies -932.358697 Eh
Sum of electronic and thermal Free Energies -932.424490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0398 -2.6460 0.0328 8.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3850 -98.9405 -119.1511 -5.2945 0.4091 -0.0114

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