GENERAL INFO

Title: 000270555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO
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: -783.412595893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7069 -3.5618 -0.0016 3.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1572 -110.2926 -116.3880 1.5899 0.0007 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -783.412600102 Eh
Zero-point correction 0.230656 Eh
Thermal correction to Energy 0.243861 Eh
Thermal correction to Enthalpy 0.244806 Eh
Thermal correction to Gibbs Free Energy 0.190980 Eh
Sum of electronic and zero-point Energies -783.181944 Eh
Sum of electronic and thermal Energies -783.168739 Eh
Sum of electronic and thermal Enthalpies -783.167794 Eh
Sum of electronic and thermal Free Energies -783.221620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6835 -3.5664 -0.0016 3.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1622 -110.1969 -116.3880 1.4522 0.0008 -0.0044

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