GENERAL INFO

Title: 000296857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2
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: -628.963856986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7069 2.1152 1.8292 4.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9897 -77.8434 -83.2107 -12.8489 -9.4053 2.2763

JOB |

Energies

Energy Value Units
SCF Done: -628.963875031 Eh
Zero-point correction 0.172298 Eh
Thermal correction to Energy 0.183421 Eh
Thermal correction to Enthalpy 0.184365 Eh
Thermal correction to Gibbs Free Energy 0.133775 Eh
Sum of electronic and zero-point Energies -628.791577 Eh
Sum of electronic and thermal Energies -628.780454 Eh
Sum of electronic and thermal Enthalpies -628.779510 Eh
Sum of electronic and thermal Free Energies -628.830100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7488 2.7389 0.0167 4.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6724 -76.8818 -83.5174 -15.5347 -0.0466 0.0130

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