GENERAL INFO

Title: 000229744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -627.911256002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6774 3.3397 -0.0413 8.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7557 -70.0989 -80.4519 -6.8246 0.2303 -0.0634

JOB |

Energies

Energy Value Units
SCF Done: -627.911257839 Eh
Zero-point correction 0.163962 Eh
Thermal correction to Energy 0.176345 Eh
Thermal correction to Enthalpy 0.177289 Eh
Thermal correction to Gibbs Free Energy 0.122795 Eh
Sum of electronic and zero-point Energies -627.747296 Eh
Sum of electronic and thermal Energies -627.734913 Eh
Sum of electronic and thermal Enthalpies -627.733969 Eh
Sum of electronic and thermal Free Energies -627.788463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6870 -3.3179 0.0136 8.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0006 -70.2072 -80.4515 -6.7811 -0.0681 0.0145

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