GENERAL INFO

Title: 000288824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183823
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: -627.998263864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7847 1.6538 0.8531 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8504 -82.1574 -75.2283 0.8123 0.8254 -1.7389

JOB |

Energies

Energy Value Units
SCF Done: -627.998276578 Eh
Zero-point correction 0.165648 Eh
Thermal correction to Energy 0.177705 Eh
Thermal correction to Enthalpy 0.178650 Eh
Thermal correction to Gibbs Free Energy 0.126101 Eh
Sum of electronic and zero-point Energies -627.832628 Eh
Sum of electronic and thermal Energies -627.820571 Eh
Sum of electronic and thermal Enthalpies -627.819627 Eh
Sum of electronic and thermal Free Energies -627.872176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8936 1.6656 0.7118 2.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8513 -82.3573 -74.7755 1.8037 1.5588 -1.0556

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