GENERAL INFO

Title: 000251601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO2
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: -705.048549188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7022 -3.9120 0.6575 4.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9079 -95.4961 -92.6088 -0.2926 0.9885 -0.2343

JOB |

Energies

Energy Value Units
SCF Done: -705.048563976 Eh
Zero-point correction 0.184212 Eh
Thermal correction to Energy 0.197294 Eh
Thermal correction to Enthalpy 0.198238 Eh
Thermal correction to Gibbs Free Energy 0.142227 Eh
Sum of electronic and zero-point Energies -704.864352 Eh
Sum of electronic and thermal Energies -704.851270 Eh
Sum of electronic and thermal Enthalpies -704.850326 Eh
Sum of electronic and thermal Free Energies -704.906337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6659 -1.4851 -3.6942 4.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0174 -93.6225 -95.0324 -1.2489 1.1473 -1.5805

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