GENERAL INFO

Title: 000217663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.052724433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6438 -0.7736 -0.2192 3.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0427 -72.7747 -71.9269 -4.3027 -0.8131 1.0395

JOB |

Energies

Energy Value Units
SCF Done: -554.052711859 Eh
Zero-point correction 0.183395 Eh
Thermal correction to Energy 0.195139 Eh
Thermal correction to Enthalpy 0.196084 Eh
Thermal correction to Gibbs Free Energy 0.143771 Eh
Sum of electronic and zero-point Energies -553.869317 Eh
Sum of electronic and thermal Energies -553.857572 Eh
Sum of electronic and thermal Enthalpies -553.856628 Eh
Sum of electronic and thermal Free Energies -553.908941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6513 0.7215 -0.2670 3.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6374 -72.9691 -71.7779 -4.1527 1.1621 -0.9725

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