GENERAL INFO

Title: 000255680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3
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: -666.039725155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4559 0.2826 0.0090 2.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7092 -85.2845 -81.8564 -4.0506 0.0055 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -666.039723319 Eh
Zero-point correction 0.170667 Eh
Thermal correction to Energy 0.183215 Eh
Thermal correction to Enthalpy 0.184159 Eh
Thermal correction to Gibbs Free Energy 0.130570 Eh
Sum of electronic and zero-point Energies -665.869056 Eh
Sum of electronic and thermal Energies -665.856509 Eh
Sum of electronic and thermal Enthalpies -665.855564 Eh
Sum of electronic and thermal Free Energies -665.909153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4600 0.2437 0.0084 2.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7955 -85.3767 -81.8564 -3.8152 0.0092 0.0032

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