GENERAL INFO

Title: 000105415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 3
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: -704.137789187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2038 2.2804 0.0775 5.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7341 -71.8673 -92.0007 -3.6156 0.2093 0.0460

JOB |

Energies

Energy Value Units
SCF Done: -704.137790356 Eh
Zero-point correction 0.177969 Eh
Thermal correction to Energy 0.190951 Eh
Thermal correction to Enthalpy 0.191895 Eh
Thermal correction to Gibbs Free Energy 0.138326 Eh
Sum of electronic and zero-point Energies -703.959821 Eh
Sum of electronic and thermal Energies -703.946840 Eh
Sum of electronic and thermal Enthalpies -703.945895 Eh
Sum of electronic and thermal Free Energies -703.999464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2241 -2.2346 0.0116 5.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1689 -71.8721 -92.0035 -3.5262 -0.0545 -0.0431

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