GENERAL INFO

Title: 000260810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159230
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: -589.676375558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5248 4.6432 -0.0122 5.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2301 -76.9626 -67.9672 6.4670 -0.0053 0.0485

JOB |

Energies

Energy Value Units
SCF Done: -589.676371216 Eh
Zero-point correction 0.143930 Eh
Thermal correction to Energy 0.153420 Eh
Thermal correction to Enthalpy 0.154364 Eh
Thermal correction to Gibbs Free Energy 0.108196 Eh
Sum of electronic and zero-point Energies -589.532441 Eh
Sum of electronic and thermal Energies -589.522952 Eh
Sum of electronic and thermal Enthalpies -589.522007 Eh
Sum of electronic and thermal Free Energies -589.568175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5584 -0.1810 4.6139 5.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0453 -67.9792 -77.1243 -0.2607 6.3234 0.3327

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