GENERAL INFO

Title: 000280725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3
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: -704.110444964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2601 3.1595 0.0006 5.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0362 -87.3886 -88.6725 -18.6178 -0.0017 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -704.110443389 Eh
Zero-point correction 0.177777 Eh
Thermal correction to Energy 0.190470 Eh
Thermal correction to Enthalpy 0.191414 Eh
Thermal correction to Gibbs Free Energy 0.138681 Eh
Sum of electronic and zero-point Energies -703.932666 Eh
Sum of electronic and thermal Energies -703.919973 Eh
Sum of electronic and thermal Enthalpies -703.919029 Eh
Sum of electronic and thermal Free Energies -703.971763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2406 -3.1855 0.0006 5.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9304 -87.2377 -88.6725 -18.3229 0.0013 -0.0012

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