GENERAL INFO

Title: 000243736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147462
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: -704.154322305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3756 1.6922 0.8494 3.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5412 -88.2293 -92.0495 -14.4749 -0.4937 5.6059

JOB |

Energies

Energy Value Units
SCF Done: -704.154333947 Eh
Zero-point correction 0.178175 Eh
Thermal correction to Energy 0.190085 Eh
Thermal correction to Enthalpy 0.191029 Eh
Thermal correction to Gibbs Free Energy 0.139870 Eh
Sum of electronic and zero-point Energies -703.976159 Eh
Sum of electronic and thermal Energies -703.964249 Eh
Sum of electronic and thermal Enthalpies -703.963304 Eh
Sum of electronic and thermal Free Energies -704.014464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2822 -1.7147 1.0392 3.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5043 -89.3841 -91.7866 -14.3163 0.1227 -4.8209

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