GENERAL INFO

Title: 000259191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160401
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: -666.073468075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0230 -2.9337 0.0001 3.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5548 -63.1675 -84.6738 7.2538 -0.0007 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -666.073448670 Eh
Zero-point correction 0.173053 Eh
Thermal correction to Energy 0.184990 Eh
Thermal correction to Enthalpy 0.185934 Eh
Thermal correction to Gibbs Free Energy 0.134887 Eh
Sum of electronic and zero-point Energies -665.900396 Eh
Sum of electronic and thermal Energies -665.888458 Eh
Sum of electronic and thermal Enthalpies -665.887514 Eh
Sum of electronic and thermal Free Energies -665.938561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1948 2.8678 -0.0001 3.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6917 -63.6043 -84.6734 -7.9312 0.0008 -0.0014

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