GENERAL INFO

Title: 000288909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183741
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: -589.728088753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8005 0.1274 -0.0010 3.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8371 -78.5345 -77.5285 -9.6662 -0.0001 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -589.728115572 Eh
Zero-point correction 0.146836 Eh
Thermal correction to Energy 0.156630 Eh
Thermal correction to Enthalpy 0.157574 Eh
Thermal correction to Gibbs Free Energy 0.111818 Eh
Sum of electronic and zero-point Energies -589.581279 Eh
Sum of electronic and thermal Energies -589.571485 Eh
Sum of electronic and thermal Enthalpies -589.570541 Eh
Sum of electronic and thermal Free Energies -589.616297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7837 -0.3782 -0.0010 3.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0353 -75.6746 -77.5305 -11.6079 -0.0009 -0.0045

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