GENERAL INFO

Title: 000079660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -551.613739887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9212 -1.2348 0.0076 5.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0273 -76.6147 -60.5901 -5.9906 0.0366 0.0878

JOB |

Energies

Energy Value Units
SCF Done: -551.613739333 Eh
Zero-point correction 0.137653 Eh
Thermal correction to Energy 0.148444 Eh
Thermal correction to Enthalpy 0.149389 Eh
Thermal correction to Gibbs Free Energy 0.097868 Eh
Sum of electronic and zero-point Energies -551.476086 Eh
Sum of electronic and thermal Energies -551.465295 Eh
Sum of electronic and thermal Enthalpies -551.464351 Eh
Sum of electronic and thermal Free Energies -551.515872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8969 -1.3279 -0.0039 5.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8777 -76.9371 -60.5897 -6.2165 -0.0180 -0.0508

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