GENERAL INFO

Title: 000187632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111390
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: -552.819224615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1376 -0.3049 0.6990 2.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9335 -72.1682 -72.5723 -6.6973 -3.5027 0.3137

JOB |

Energies

Energy Value Units
SCF Done: -552.819251891 Eh
Zero-point correction 0.162126 Eh
Thermal correction to Energy 0.172068 Eh
Thermal correction to Enthalpy 0.173012 Eh
Thermal correction to Gibbs Free Energy 0.127085 Eh
Sum of electronic and zero-point Energies -552.657126 Eh
Sum of electronic and thermal Energies -552.647184 Eh
Sum of electronic and thermal Enthalpies -552.646240 Eh
Sum of electronic and thermal Free Energies -552.692167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1126 -0.0280 0.8299 2.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9978 -70.2030 -72.0489 -9.0382 -4.3145 1.3866

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