GENERAL INFO

Title: 000244709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO
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: -861.859012751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9665 0.0004 0.3733 3.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3024 -115.1837 -118.0995 -0.0081 0.4664 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -861.859012716 Eh
Zero-point correction 0.284447 Eh
Thermal correction to Energy 0.300965 Eh
Thermal correction to Enthalpy 0.301909 Eh
Thermal correction to Gibbs Free Energy 0.238994 Eh
Sum of electronic and zero-point Energies -861.574565 Eh
Sum of electronic and thermal Energies -861.558048 Eh
Sum of electronic and thermal Enthalpies -861.557103 Eh
Sum of electronic and thermal Free Energies -861.620018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9672 -0.0022 -0.3657 3.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7799 -115.1837 -118.1133 -0.0034 0.6170 0.0099

Report data Creative Commons License
This HTML file Creative Commons License