GENERAL INFO

Title: 000011840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2
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: -551.671883890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1125 -3.8472 -0.0527 7.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2605 -63.3084 -70.2367 7.7838 -0.1617 -0.0413

JOB |

Energies

Energy Value Units
SCF Done: -551.671888472 Eh
Zero-point correction 0.139743 Eh
Thermal correction to Energy 0.149708 Eh
Thermal correction to Enthalpy 0.150652 Eh
Thermal correction to Gibbs Free Energy 0.103763 Eh
Sum of electronic and zero-point Energies -551.532146 Eh
Sum of electronic and thermal Energies -551.522181 Eh
Sum of electronic and thermal Enthalpies -551.521237 Eh
Sum of electronic and thermal Free Energies -551.568125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9643 -4.0731 0.0546 7.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9836 -63.8430 -70.2359 -8.3819 -0.1706 0.0550

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