GENERAL INFO

Title: 000090469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57330
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: -477.728233585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4095 2.4671 1.1998 4.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1811 -53.9712 -66.7032 8.1585 4.2555 -1.7061

JOB |

Energies

Energy Value Units
SCF Done: -477.728235756 Eh
Zero-point correction 0.160202 Eh
Thermal correction to Energy 0.168908 Eh
Thermal correction to Enthalpy 0.169852 Eh
Thermal correction to Gibbs Free Energy 0.126075 Eh
Sum of electronic and zero-point Energies -477.568033 Eh
Sum of electronic and thermal Energies -477.559328 Eh
Sum of electronic and thermal Enthalpies -477.558383 Eh
Sum of electronic and thermal Free Energies -477.602161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3974 2.4871 1.1929 4.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6844 -54.1404 -66.7036 8.1790 4.1729 -1.7701

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