GENERAL INFO

Title: 000298560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.305601730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3774 3.0647 0.8888 7.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8246 -78.9408 -94.6976 -16.4280 -2.3417 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -743.305574804 Eh
Zero-point correction 0.203195 Eh
Thermal correction to Energy 0.218472 Eh
Thermal correction to Enthalpy 0.219416 Eh
Thermal correction to Gibbs Free Energy 0.161121 Eh
Sum of electronic and zero-point Energies -743.102380 Eh
Sum of electronic and thermal Energies -743.087103 Eh
Sum of electronic and thermal Enthalpies -743.086158 Eh
Sum of electronic and thermal Free Energies -743.144453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5086 2.9140 -0.0020 7.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9995 -78.1383 -94.5228 15.8436 0.0301 -0.0169

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