GENERAL INFO

Title: 000078510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 1
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: -553.796556726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3205 -0.3098 -0.0001 1.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6541 -75.4578 -71.2915 2.6878 -0.0041 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -553.796556704 Eh
Zero-point correction 0.169470 Eh
Thermal correction to Energy 0.178764 Eh
Thermal correction to Enthalpy 0.179708 Eh
Thermal correction to Gibbs Free Energy 0.133927 Eh
Sum of electronic and zero-point Energies -553.627086 Eh
Sum of electronic and thermal Energies -553.617793 Eh
Sum of electronic and thermal Enthalpies -553.616849 Eh
Sum of electronic and thermal Free Energies -553.662629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3210 0.3075 -0.0002 1.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7068 -75.4654 -71.2915 -2.7600 0.0070 0.0122

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