GENERAL INFO

Title: 000229858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141288
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: -627.975730560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9928 2.6175 -0.4430 4.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6131 -75.3790 -78.4490 -5.3808 -4.8880 0.5566

JOB |

Energies

Energy Value Units
SCF Done: -627.975723820 Eh
Zero-point correction 0.165540 Eh
Thermal correction to Energy 0.176757 Eh
Thermal correction to Enthalpy 0.177701 Eh
Thermal correction to Gibbs Free Energy 0.128265 Eh
Sum of electronic and zero-point Energies -627.810184 Eh
Sum of electronic and thermal Energies -627.798967 Eh
Sum of electronic and thermal Enthalpies -627.798023 Eh
Sum of electronic and thermal Free Energies -627.847458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9304 -2.3861 1.3131 4.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2018 -76.0337 -78.4082 6.5086 3.0849 -0.3890

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