GENERAL INFO

Title: 000249887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152975
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: -704.082503779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0631 -2.4845 -0.0741 3.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1732 -100.3711 -88.8770 21.0029 1.6038 -0.8581

JOB |

Energies

Energy Value Units
SCF Done: -704.082508089 Eh
Zero-point correction 0.176930 Eh
Thermal correction to Energy 0.189717 Eh
Thermal correction to Enthalpy 0.190661 Eh
Thermal correction to Gibbs Free Energy 0.136398 Eh
Sum of electronic and zero-point Energies -703.905578 Eh
Sum of electronic and thermal Energies -703.892791 Eh
Sum of electronic and thermal Enthalpies -703.891847 Eh
Sum of electronic and thermal Free Energies -703.946111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1471 -2.4111 0.1064 3.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2391 -101.8061 -88.8293 19.4917 0.2567 0.1973

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