GENERAL INFO

Title: 000275363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO2
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: -589.714690516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5650 -2.6401 -0.0710 4.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1369 -65.9883 -77.2869 -8.0653 0.6318 -0.0404

JOB |

Energies

Energy Value Units
SCF Done: -589.714679061 Eh
Zero-point correction 0.146120 Eh
Thermal correction to Energy 0.155943 Eh
Thermal correction to Enthalpy 0.156888 Eh
Thermal correction to Gibbs Free Energy 0.110798 Eh
Sum of electronic and zero-point Energies -589.568559 Eh
Sum of electronic and thermal Energies -589.558736 Eh
Sum of electronic and thermal Enthalpies -589.557791 Eh
Sum of electronic and thermal Free Energies -589.603881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4957 -2.7319 0.0004 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4440 -65.4368 -77.2629 7.6444 0.0028 0.0002

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