GENERAL INFO

Title: 000243581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.793944585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4610 -3.4440 0.7455 5.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4781 -53.1117 -67.9508 -3.5905 -0.4670 -0.2798

JOB |

Energies

Energy Value Units
SCF Done: -514.793921107 Eh
Zero-point correction 0.156763 Eh
Thermal correction to Energy 0.166795 Eh
Thermal correction to Enthalpy 0.167740 Eh
Thermal correction to Gibbs Free Energy 0.121156 Eh
Sum of electronic and zero-point Energies -514.637158 Eh
Sum of electronic and thermal Energies -514.627126 Eh
Sum of electronic and thermal Enthalpies -514.626181 Eh
Sum of electronic and thermal Free Energies -514.672765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1726 -2.3585 0.0073 5.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2871 -52.8264 -68.1065 0.4866 -0.0203 -0.0050

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