GENERAL INFO

Title: 000153686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.213828561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 3.8760 -1.8486 4.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5559 -81.9430 -84.6488 -2.1881 -3.4873 0.2246

JOB |

Energies

Energy Value Units
SCF Done: -667.213833199 Eh
Zero-point correction 0.191254 Eh
Thermal correction to Energy 0.205364 Eh
Thermal correction to Enthalpy 0.206308 Eh
Thermal correction to Gibbs Free Energy 0.148608 Eh
Sum of electronic and zero-point Energies -667.022580 Eh
Sum of electronic and thermal Energies -667.008469 Eh
Sum of electronic and thermal Enthalpies -667.007525 Eh
Sum of electronic and thermal Free Energies -667.065225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5981 -3.4587 2.4936 4.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1586 -80.9998 -84.5233 4.7929 3.7510 0.7608

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