GENERAL INFO

Title: 000279958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3
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: -704.129687599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7978 3.9514 0.0835 5.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9589 -80.4458 -88.8162 -8.5247 -0.1330 -0.0863

JOB |

Energies

Energy Value Units
SCF Done: -704.129681300 Eh
Zero-point correction 0.178792 Eh
Thermal correction to Energy 0.191519 Eh
Thermal correction to Enthalpy 0.192464 Eh
Thermal correction to Gibbs Free Energy 0.138376 Eh
Sum of electronic and zero-point Energies -703.950890 Eh
Sum of electronic and thermal Energies -703.938162 Eh
Sum of electronic and thermal Enthalpies -703.937218 Eh
Sum of electronic and thermal Free Energies -703.991305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9037 3.8477 0.0027 5.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6232 -80.6682 -88.8125 8.7802 -0.0007 -0.0066

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