GENERAL INFO

Title: 000098163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62092
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: -552.828661736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0357 0.9699 -0.0141 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9663 -65.9782 -72.3567 9.2800 -0.2494 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -552.828667633 Eh
Zero-point correction 0.160590 Eh
Thermal correction to Energy 0.171965 Eh
Thermal correction to Enthalpy 0.172909 Eh
Thermal correction to Gibbs Free Energy 0.121544 Eh
Sum of electronic and zero-point Energies -552.668078 Eh
Sum of electronic and thermal Energies -552.656703 Eh
Sum of electronic and thermal Enthalpies -552.655759 Eh
Sum of electronic and thermal Free Energies -552.707124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0441 -0.9519 -0.0033 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5285 -66.1732 -72.3549 9.1352 0.0078 -0.0349

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