GENERAL INFO

Title: 000231146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO2
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: -627.754389453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5344 4.2573 0.0002 8.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4267 -78.9902 -81.2545 -3.9246 -0.0048 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -627.754388328 Eh
Zero-point correction 0.149738 Eh
Thermal correction to Energy 0.161158 Eh
Thermal correction to Enthalpy 0.162102 Eh
Thermal correction to Gibbs Free Energy 0.112385 Eh
Sum of electronic and zero-point Energies -627.604650 Eh
Sum of electronic and thermal Energies -627.593230 Eh
Sum of electronic and thermal Enthalpies -627.592286 Eh
Sum of electronic and thermal Free Energies -627.642003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5392 4.2488 -0.0011 8.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8084 -79.1960 -81.2545 4.2059 -0.0061 -0.0003

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