GENERAL INFO

Title: 000215270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127484
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: -589.661886931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3295 -0.0220 -0.0001 7.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9850 -67.1420 -77.1196 5.1883 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -589.661890978 Eh
Zero-point correction 0.144580 Eh
Thermal correction to Energy 0.155259 Eh
Thermal correction to Enthalpy 0.156203 Eh
Thermal correction to Gibbs Free Energy 0.108077 Eh
Sum of electronic and zero-point Energies -589.517311 Eh
Sum of electronic and thermal Energies -589.506632 Eh
Sum of electronic and thermal Enthalpies -589.505688 Eh
Sum of electronic and thermal Free Energies -589.553814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3256 0.2381 -0.0001 7.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9593 -67.4477 -77.1197 5.4426 -0.0005 0.0000

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