GENERAL INFO

Title: 000193432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2
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: -552.861448277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 2.7243 -0.2796 2.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6317 -67.3688 -72.2820 6.9946 -1.8018 -4.0097

JOB |

Energies

Energy Value Units
SCF Done: -552.861426201 Eh
Zero-point correction 0.162301 Eh
Thermal correction to Energy 0.173066 Eh
Thermal correction to Enthalpy 0.174010 Eh
Thermal correction to Gibbs Free Energy 0.125302 Eh
Sum of electronic and zero-point Energies -552.699125 Eh
Sum of electronic and thermal Energies -552.688361 Eh
Sum of electronic and thermal Enthalpies -552.687416 Eh
Sum of electronic and thermal Free Energies -552.736125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 2.5825 -0.9351 2.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1021 -65.6225 -74.6556 -6.4646 1.2957 0.8336

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