GENERAL INFO

Title: 000276778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.092638533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0855 0.4332 -0.2619 0.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2408 -80.9412 -71.2215 -0.0477 -1.3289 -3.2926

JOB |

Energies

Energy Value Units
SCF Done: -592.092636871 Eh
Zero-point correction 0.188578 Eh
Thermal correction to Energy 0.200988 Eh
Thermal correction to Enthalpy 0.201933 Eh
Thermal correction to Gibbs Free Energy 0.148111 Eh
Sum of electronic and zero-point Energies -591.904059 Eh
Sum of electronic and thermal Energies -591.891648 Eh
Sum of electronic and thermal Enthalpies -591.890704 Eh
Sum of electronic and thermal Free Energies -591.944526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0957 -0.3048 -0.4022 0.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2941 -71.0623 -81.0275 0.0349 -2.1909 2.4109

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