GENERAL INFO

Title: 000269435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3
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: -665.984732576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8721 1.4385 -0.7214 7.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7227 -78.2294 -81.9348 -6.8933 -1.7152 -0.5075

JOB |

Energies

Energy Value Units
SCF Done: -665.984734362 Eh
Zero-point correction 0.168459 Eh
Thermal correction to Energy 0.181370 Eh
Thermal correction to Enthalpy 0.182314 Eh
Thermal correction to Gibbs Free Energy 0.128921 Eh
Sum of electronic and zero-point Energies -665.816275 Eh
Sum of electronic and thermal Energies -665.803364 Eh
Sum of electronic and thermal Enthalpies -665.802420 Eh
Sum of electronic and thermal Free Energies -665.855814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8007 1.8880 0.0015 7.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7199 -77.1502 -81.6760 6.0273 0.0496 -0.0369

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