GENERAL INFO

Title: 000102401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -439.596953931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6275 -0.3888 -0.0002 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5534 -52.0309 -63.0073 3.5356 -0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -439.596957930 Eh
Zero-point correction 0.150447 Eh
Thermal correction to Energy 0.159897 Eh
Thermal correction to Enthalpy 0.160842 Eh
Thermal correction to Gibbs Free Energy 0.115875 Eh
Sum of electronic and zero-point Energies -439.446511 Eh
Sum of electronic and thermal Energies -439.437061 Eh
Sum of electronic and thermal Enthalpies -439.436116 Eh
Sum of electronic and thermal Free Energies -439.481083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6345 0.3773 0.0002 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2982 -52.1951 -63.0074 -3.5136 0.0007 0.0002

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