GENERAL INFO

Title: 000267450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2
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: -552.882213849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9708 4.3117 -0.2589 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3752 -66.2139 -69.4881 -12.3500 -0.0577 -0.8091

JOB |

Energies

Energy Value Units
SCF Done: -552.882212125 Eh
Zero-point correction 0.164480 Eh
Thermal correction to Energy 0.174082 Eh
Thermal correction to Enthalpy 0.175026 Eh
Thermal correction to Gibbs Free Energy 0.129436 Eh
Sum of electronic and zero-point Energies -552.717732 Eh
Sum of electronic and thermal Energies -552.708130 Eh
Sum of electronic and thermal Enthalpies -552.707186 Eh
Sum of electronic and thermal Free Energies -552.752776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9846 -4.3004 -0.2874 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5812 -66.7434 -69.4701 -12.0619 -0.3336 0.6867

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