GENERAL INFO

Title: 000095877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -628.971850917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4072 -4.1926 -1.3627 4.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1620 -73.0298 -83.1762 1.4882 2.8301 1.3852

JOB |

Energies

Energy Value Units
SCF Done: -628.971835759 Eh
Zero-point correction 0.173870 Eh
Thermal correction to Energy 0.185128 Eh
Thermal correction to Enthalpy 0.186072 Eh
Thermal correction to Gibbs Free Energy 0.136324 Eh
Sum of electronic and zero-point Energies -628.797966 Eh
Sum of electronic and thermal Energies -628.786708 Eh
Sum of electronic and thermal Enthalpies -628.785763 Eh
Sum of electronic and thermal Free Energies -628.835512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 4.3285 0.5642 4.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7606 -71.7113 -83.7041 -0.7813 -3.0034 -1.1565

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