GENERAL INFO

Title: 000285477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179243
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: -589.729747188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8458 1.7542 -0.0014 3.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0777 -75.4024 -77.2865 -14.0553 -0.0012 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -589.729726112 Eh
Zero-point correction 0.146691 Eh
Thermal correction to Energy 0.156592 Eh
Thermal correction to Enthalpy 0.157537 Eh
Thermal correction to Gibbs Free Energy 0.111160 Eh
Sum of electronic and zero-point Energies -589.583035 Eh
Sum of electronic and thermal Energies -589.573134 Eh
Sum of electronic and thermal Enthalpies -589.572190 Eh
Sum of electronic and thermal Free Energies -589.618566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7306 -1.9287 -0.0014 3.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7139 -73.6204 -77.2866 -13.7823 0.0017 -0.0054

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