GENERAL INFO

Title: 000220219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11NO2
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: -896.595254620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5877 0.4134 0.0057 2.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6160 -120.3429 -124.8937 3.3092 0.3341 7.4479

JOB |

Energies

Energy Value Units
SCF Done: -896.595254434 Eh
Zero-point correction 0.238449 Eh
Thermal correction to Energy 0.253832 Eh
Thermal correction to Enthalpy 0.254776 Eh
Thermal correction to Gibbs Free Energy 0.195027 Eh
Sum of electronic and zero-point Energies -896.356806 Eh
Sum of electronic and thermal Energies -896.341423 Eh
Sum of electronic and thermal Enthalpies -896.340478 Eh
Sum of electronic and thermal Free Energies -896.400227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5877 -0.4130 -0.0064 2.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6232 -120.4033 -124.8375 -3.2939 -0.3196 7.4615

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