GENERAL INFO

Title: 000268986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163969
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: -628.943635036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4865 -2.4611 1.5437 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3536 -75.1590 -83.5839 7.0104 5.1461 -1.8849

JOB |

Energies

Energy Value Units
SCF Done: -628.943634548 Eh
Zero-point correction 0.176111 Eh
Thermal correction to Energy 0.186274 Eh
Thermal correction to Enthalpy 0.187218 Eh
Thermal correction to Gibbs Free Energy 0.140344 Eh
Sum of electronic and zero-point Energies -628.767523 Eh
Sum of electronic and thermal Energies -628.757361 Eh
Sum of electronic and thermal Enthalpies -628.756416 Eh
Sum of electronic and thermal Free Energies -628.803290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 -2.4726 1.5114 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6290 -75.1130 -83.7118 7.1618 5.0724 -1.6330

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