GENERAL INFO

Title: 000097240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -743.080566064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7312 2.8964 -0.0013 6.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8489 -87.0971 -101.9293 11.4165 -0.0068 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -743.080564326 Eh
Zero-point correction 0.192767 Eh
Thermal correction to Energy 0.205042 Eh
Thermal correction to Enthalpy 0.205986 Eh
Thermal correction to Gibbs Free Energy 0.153643 Eh
Sum of electronic and zero-point Energies -742.887797 Eh
Sum of electronic and thermal Energies -742.875522 Eh
Sum of electronic and thermal Enthalpies -742.874578 Eh
Sum of electronic and thermal Free Energies -742.926921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7762 2.8056 0.0013 6.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3816 -86.5602 -101.9289 -10.7119 -0.0067 -0.0026

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