GENERAL INFO

Title: 000247524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149920
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: -743.373231057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1762 -1.1042 -0.0002 1.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9193 -101.6759 -94.9351 -2.0213 0.0024 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -743.373232033 Eh
Zero-point correction 0.205007 Eh
Thermal correction to Energy 0.218395 Eh
Thermal correction to Enthalpy 0.219339 Eh
Thermal correction to Gibbs Free Energy 0.164775 Eh
Sum of electronic and zero-point Energies -743.168225 Eh
Sum of electronic and thermal Energies -743.154837 Eh
Sum of electronic and thermal Enthalpies -743.153893 Eh
Sum of electronic and thermal Free Energies -743.208457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1616 1.1196 0.0002 1.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6825 -101.6021 -94.9352 2.7858 -0.0026 0.0001

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