GENERAL INFO

Title: 000214632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127894
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: -704.134579073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7821 -5.5518 0.0137 6.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1607 -81.5217 -88.9545 2.1469 -0.0155 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -704.134590352 Eh
Zero-point correction 0.178260 Eh
Thermal correction to Energy 0.190976 Eh
Thermal correction to Enthalpy 0.191920 Eh
Thermal correction to Gibbs Free Energy 0.139003 Eh
Sum of electronic and zero-point Energies -703.956330 Eh
Sum of electronic and thermal Energies -703.943614 Eh
Sum of electronic and thermal Enthalpies -703.942670 Eh
Sum of electronic and thermal Free Energies -703.995587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6828 -5.6005 -0.0007 6.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5937 -81.6088 -88.9546 -1.6842 -0.0059 0.0054

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