GENERAL INFO

Title: 000092928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59640
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: -552.865821390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4550 1.4162 -0.0823 6.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8575 -66.0898 -75.5433 -4.1965 0.2253 -0.3683

JOB |

Energies

Energy Value Units
SCF Done: -552.865822533 Eh
Zero-point correction 0.161845 Eh
Thermal correction to Energy 0.172903 Eh
Thermal correction to Enthalpy 0.173847 Eh
Thermal correction to Gibbs Free Energy 0.124459 Eh
Sum of electronic and zero-point Energies -552.703978 Eh
Sum of electronic and thermal Energies -552.692919 Eh
Sum of electronic and thermal Enthalpies -552.691975 Eh
Sum of electronic and thermal Free Energies -552.741364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4537 -1.4245 0.0017 6.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2477 -66.1560 -75.5569 -4.2830 -0.0118 0.0041

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