GENERAL INFO

Title: 000281517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.720049738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0583 -5.8830 1.6447 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8637 -61.8915 -55.6956 6.5935 3.2078 0.2857

JOB |

Energies

Energy Value Units
SCF Done: -476.720060849 Eh
Zero-point correction 0.150195 Eh
Thermal correction to Energy 0.159948 Eh
Thermal correction to Enthalpy 0.160892 Eh
Thermal correction to Gibbs Free Energy 0.114083 Eh
Sum of electronic and zero-point Energies -476.569866 Eh
Sum of electronic and thermal Energies -476.560113 Eh
Sum of electronic and thermal Enthalpies -476.559169 Eh
Sum of electronic and thermal Free Energies -476.605978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1976 -5.7888 1.7920 6.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9168 -62.5906 -55.7752 6.6800 3.2472 0.5257

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