GENERAL INFO

Title: 000228085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2
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: -551.701455791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1498 -1.1586 0.0002 3.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0533 -72.1526 -70.1777 -8.1769 0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -551.701433816 Eh
Zero-point correction 0.140453 Eh
Thermal correction to Energy 0.150199 Eh
Thermal correction to Enthalpy 0.151143 Eh
Thermal correction to Gibbs Free Energy 0.105110 Eh
Sum of electronic and zero-point Energies -551.560981 Eh
Sum of electronic and thermal Energies -551.551235 Eh
Sum of electronic and thermal Enthalpies -551.550291 Eh
Sum of electronic and thermal Free Energies -551.596324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0703 -1.3556 0.0002 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1773 -70.9588 -70.1777 -8.6368 -0.0003 -0.0006

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