GENERAL INFO

Title: 000298937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188464
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: -589.682308531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7464 1.8504 -0.0002 6.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8661 -67.1249 -77.0779 -1.0731 -0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -589.682311065 Eh
Zero-point correction 0.143966 Eh
Thermal correction to Energy 0.154953 Eh
Thermal correction to Enthalpy 0.155897 Eh
Thermal correction to Gibbs Free Energy 0.107418 Eh
Sum of electronic and zero-point Energies -589.538345 Eh
Sum of electronic and thermal Energies -589.527358 Eh
Sum of electronic and thermal Enthalpies -589.526414 Eh
Sum of electronic and thermal Free Energies -589.574893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6925 2.0370 0.0002 6.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5989 -67.4907 -77.0777 2.0341 0.0006 0.0006

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