GENERAL INFO

Title: 000254871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2
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: -590.895237156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6462 -3.9838 0.0004 6.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7583 -66.6625 -79.1897 5.9533 -0.0005 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -590.895256544 Eh
Zero-point correction 0.168397 Eh
Thermal correction to Energy 0.179093 Eh
Thermal correction to Enthalpy 0.180037 Eh
Thermal correction to Gibbs Free Energy 0.132244 Eh
Sum of electronic and zero-point Energies -590.726860 Eh
Sum of electronic and thermal Energies -590.716164 Eh
Sum of electronic and thermal Enthalpies -590.715219 Eh
Sum of electronic and thermal Free Energies -590.763012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8079 -3.7870 0.0004 6.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3982 -67.4964 -79.1904 5.6938 -0.0002 -0.0021

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