GENERAL INFO

Title: 000148179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 1
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: -477.656719158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -0.4999 2.0822 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2609 -63.9273 -66.1890 -9.6570 -5.0905 -3.3530

JOB |

Energies

Energy Value Units
SCF Done: -477.656739528 Eh
Zero-point correction 0.159278 Eh
Thermal correction to Energy 0.167583 Eh
Thermal correction to Enthalpy 0.168527 Eh
Thermal correction to Gibbs Free Energy 0.125957 Eh
Sum of electronic and zero-point Energies -477.497461 Eh
Sum of electronic and thermal Energies -477.489156 Eh
Sum of electronic and thermal Enthalpies -477.488212 Eh
Sum of electronic and thermal Free Energies -477.530783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 -0.5246 -2.0760 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5196 -64.5645 -66.2391 9.3837 -4.9337 3.5628

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