GENERAL INFO

Title: 000267531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165093
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: -590.863051820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7343 -1.5040 -1.6571 2.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8159 -76.2936 -77.3342 6.3860 6.8031 -1.9189

JOB |

Energies

Energy Value Units
SCF Done: -590.863038802 Eh
Zero-point correction 0.167827 Eh
Thermal correction to Energy 0.178668 Eh
Thermal correction to Enthalpy 0.179612 Eh
Thermal correction to Gibbs Free Energy 0.130601 Eh
Sum of electronic and zero-point Energies -590.695212 Eh
Sum of electronic and thermal Energies -590.684371 Eh
Sum of electronic and thermal Enthalpies -590.683427 Eh
Sum of electronic and thermal Free Energies -590.732438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1130 -1.6104 0.9787 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3901 -73.7875 -76.3022 -5.3056 4.5432 1.0566

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