GENERAL INFO

Title: 000214625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127902
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: -704.135243512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0190 7.0177 -0.0008 7.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9252 -86.2424 -88.8861 -7.4738 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -704.135265884 Eh
Zero-point correction 0.178114 Eh
Thermal correction to Energy 0.190954 Eh
Thermal correction to Enthalpy 0.191898 Eh
Thermal correction to Gibbs Free Energy 0.138750 Eh
Sum of electronic and zero-point Energies -703.957152 Eh
Sum of electronic and thermal Energies -703.944312 Eh
Sum of electronic and thermal Enthalpies -703.943368 Eh
Sum of electronic and thermal Free Energies -703.996516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6954 -7.1481 0.0008 7.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9536 -87.8905 -88.8864 7.2260 -0.0007 0.0006

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