GENERAL INFO

Title: 000281156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176047
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: -666.046166227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5978 -0.3211 -0.0836 1.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7347 -71.7532 -87.7427 10.7962 0.3924 1.0384

JOB |

Energies

Energy Value Units
SCF Done: -666.046161332 Eh
Zero-point correction 0.173944 Eh
Thermal correction to Energy 0.185015 Eh
Thermal correction to Enthalpy 0.185959 Eh
Thermal correction to Gibbs Free Energy 0.136602 Eh
Sum of electronic and zero-point Energies -665.872217 Eh
Sum of electronic and thermal Energies -665.861147 Eh
Sum of electronic and thermal Enthalpies -665.860202 Eh
Sum of electronic and thermal Free Energies -665.909559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5800 -0.4082 0.0094 1.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4251 -72.8830 -87.8164 -10.6695 0.0272 0.0416

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