GENERAL INFO

Title: 000245921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO5
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: -1083.84152358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5398 2.1750 1.2650 5.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6481 -136.9736 -128.2840 31.3537 0.4159 2.9859

JOB |

Energies

Energy Value Units
SCF Done: -1083.84153405 Eh
Zero-point correction 0.241947 Eh
Thermal correction to Energy 0.260768 Eh
Thermal correction to Enthalpy 0.261712 Eh
Thermal correction to Gibbs Free Energy 0.192698 Eh
Sum of electronic and zero-point Energies -1083.599587 Eh
Sum of electronic and thermal Energies -1083.580766 Eh
Sum of electronic and thermal Enthalpies -1083.579822 Eh
Sum of electronic and thermal Free Energies -1083.648837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5586 2.3896 0.6731 5.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7881 -136.1412 -129.8675 30.5808 -4.8952 5.9110

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