GENERAL INFO

Title: 000073942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42896
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: -552.867786368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6074 -2.6454 0.0045 5.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6571 -63.2200 -72.2824 -18.0440 0.0240 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -552.867773184 Eh
Zero-point correction 0.161044 Eh
Thermal correction to Energy 0.171459 Eh
Thermal correction to Enthalpy 0.172404 Eh
Thermal correction to Gibbs Free Energy 0.124307 Eh
Sum of electronic and zero-point Energies -552.706730 Eh
Sum of electronic and thermal Energies -552.696314 Eh
Sum of electronic and thermal Enthalpies -552.695370 Eh
Sum of electronic and thermal Free Energies -552.743466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6512 -2.5676 0.0058 5.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8886 -63.8782 -72.2820 -18.1033 0.0218 -0.0025

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