GENERAL INFO

Title: 000040494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -476.437463108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1977 2.2630 -0.6462 4.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8660 -57.7362 -63.9742 -5.0921 6.5732 4.8677

JOB |

Energies

Energy Value Units
SCF Done: -476.437430472 Eh
Zero-point correction 0.133864 Eh
Thermal correction to Energy 0.143150 Eh
Thermal correction to Enthalpy 0.144095 Eh
Thermal correction to Gibbs Free Energy 0.098615 Eh
Sum of electronic and zero-point Energies -476.303566 Eh
Sum of electronic and thermal Energies -476.294280 Eh
Sum of electronic and thermal Enthalpies -476.293336 Eh
Sum of electronic and thermal Free Energies -476.338815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1504 1.9196 1.4990 4.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6369 -55.6255 -65.5168 2.4658 7.1578 -1.8654

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