GENERAL INFO

Title: 000286032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3
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: -895.574408231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3505 -0.9692 -1.1006 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0833 -119.8360 -119.4877 1.5213 3.2963 0.8382

JOB |

Energies

Energy Value Units
SCF Done: -895.574417286 Eh
Zero-point correction 0.228335 Eh
Thermal correction to Energy 0.244369 Eh
Thermal correction to Enthalpy 0.245313 Eh
Thermal correction to Gibbs Free Energy 0.183655 Eh
Sum of electronic and zero-point Energies -895.346082 Eh
Sum of electronic and thermal Energies -895.330048 Eh
Sum of electronic and thermal Enthalpies -895.329104 Eh
Sum of electronic and thermal Free Energies -895.390762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4130 -1.4065 0.0149 1.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5785 -118.1270 -120.5356 5.8900 0.0112 0.0626

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