GENERAL INFO

Title: 000297621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189024
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: -476.736746994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5652 0.2380 -0.8937 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1914 -54.5092 -65.4831 0.9465 -3.5800 2.8956

JOB |

Energies

Energy Value Units
SCF Done: -476.736755866 Eh
Zero-point correction 0.150173 Eh
Thermal correction to Energy 0.159852 Eh
Thermal correction to Enthalpy 0.160796 Eh
Thermal correction to Gibbs Free Energy 0.112413 Eh
Sum of electronic and zero-point Energies -476.586583 Eh
Sum of electronic and thermal Energies -476.576904 Eh
Sum of electronic and thermal Enthalpies -476.575960 Eh
Sum of electronic and thermal Free Energies -476.624343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5705 0.1938 -0.8950 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5411 -54.3049 -65.7490 0.7701 -3.4359 2.4754

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