GENERAL INFO

Title: 000231924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.545062207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6743 -5.7557 -3.1630 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8685 -124.4812 -112.6288 -0.8856 -4.7849 -0.4924

JOB |

Energies

Energy Value Units
SCF Done: -857.545061407 Eh
Zero-point correction 0.223625 Eh
Thermal correction to Energy 0.238878 Eh
Thermal correction to Enthalpy 0.239822 Eh
Thermal correction to Gibbs Free Energy 0.179200 Eh
Sum of electronic and zero-point Energies -857.321437 Eh
Sum of electronic and thermal Energies -857.306184 Eh
Sum of electronic and thermal Enthalpies -857.305240 Eh
Sum of electronic and thermal Free Energies -857.365862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5570 -5.8334 -3.0412 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4400 -124.2472 -112.9768 -1.1416 -3.6427 -0.0834

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