GENERAL INFO

Title: 000261527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO2
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: -475.554987797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7679 3.4889 0.0000 5.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8492 -48.7935 -62.0597 4.2659 0.0010 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -475.554996356 Eh
Zero-point correction 0.128700 Eh
Thermal correction to Energy 0.137321 Eh
Thermal correction to Enthalpy 0.138265 Eh
Thermal correction to Gibbs Free Energy 0.095156 Eh
Sum of electronic and zero-point Energies -475.426296 Eh
Sum of electronic and thermal Energies -475.417675 Eh
Sum of electronic and thermal Enthalpies -475.416731 Eh
Sum of electronic and thermal Free Energies -475.459841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5771 3.6842 0.0000 5.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0869 -49.5799 -62.0596 4.6726 0.0005 -0.0017

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