GENERAL INFO

Title: 000284621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2
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: -820.451019961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7888 -5.0370 -2.7949 5.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6583 -115.9987 -105.4858 11.6719 9.3983 -6.6969

JOB |

Energies

Energy Value Units
SCF Done: -820.450997606 Eh
Zero-point correction 0.226825 Eh
Thermal correction to Energy 0.240839 Eh
Thermal correction to Enthalpy 0.241784 Eh
Thermal correction to Gibbs Free Energy 0.184627 Eh
Sum of electronic and zero-point Energies -820.224173 Eh
Sum of electronic and thermal Energies -820.210158 Eh
Sum of electronic and thermal Enthalpies -820.209214 Eh
Sum of electronic and thermal Free Energies -820.266370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2680 -5.2431 -2.1686 5.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2825 -118.0061 -106.0210 -12.9176 -2.3608 -7.7877

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