GENERAL INFO

Title: 000266912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165534
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: -666.022812305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7342 3.1980 -0.8677 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8688 -73.9109 -84.4886 -2.7618 -0.3007 -0.9603

JOB |

Energies

Energy Value Units
SCF Done: -666.022771262 Eh
Zero-point correction 0.171491 Eh
Thermal correction to Energy 0.183232 Eh
Thermal correction to Enthalpy 0.184176 Eh
Thermal correction to Gibbs Free Energy 0.134092 Eh
Sum of electronic and zero-point Energies -665.851281 Eh
Sum of electronic and thermal Energies -665.839540 Eh
Sum of electronic and thermal Enthalpies -665.838595 Eh
Sum of electronic and thermal Free Energies -665.888679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0878 2.7393 -0.0060 5.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9726 -73.8155 -84.5132 4.3517 -0.0037 -0.0004

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