GENERAL INFO

Title: 000294521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2
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: -551.639350492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5077 0.8291 0.5898 3.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1855 -67.1565 -70.9083 -17.7624 -8.8675 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -551.639358252 Eh
Zero-point correction 0.137046 Eh
Thermal correction to Energy 0.147289 Eh
Thermal correction to Enthalpy 0.148234 Eh
Thermal correction to Gibbs Free Energy 0.099775 Eh
Sum of electronic and zero-point Energies -551.502312 Eh
Sum of electronic and thermal Energies -551.492069 Eh
Sum of electronic and thermal Enthalpies -551.491125 Eh
Sum of electronic and thermal Free Energies -551.539584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5569 0.8280 0.0108 3.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4892 -65.9804 -70.2136 19.6214 -0.0259 0.0187

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