GENERAL INFO

Title: 000261070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO3
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: -856.383500659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6351 -6.4961 0.0152 10.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4542 -98.8328 -110.7908 3.6408 -0.0603 0.1115

JOB |

Energies

Energy Value Units
SCF Done: -856.383577599 Eh
Zero-point correction 0.202219 Eh
Thermal correction to Energy 0.215819 Eh
Thermal correction to Enthalpy 0.216763 Eh
Thermal correction to Gibbs Free Energy 0.162051 Eh
Sum of electronic and zero-point Energies -856.181359 Eh
Sum of electronic and thermal Energies -856.167758 Eh
Sum of electronic and thermal Enthalpies -856.166814 Eh
Sum of electronic and thermal Free Energies -856.221526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9412 6.1183 0.0007 10.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8405 -98.6777 -110.7921 -2.7561 0.0002 -0.0030

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