GENERAL INFO

Title: 000282567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O2
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: -991.083179393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8940 -0.3599 -0.7349 2.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5034 -129.5261 -131.9430 1.6907 -2.0075 8.1876

JOB |

Energies

Energy Value Units
SCF Done: -991.083201175 Eh
Zero-point correction 0.280250 Eh
Thermal correction to Energy 0.299008 Eh
Thermal correction to Enthalpy 0.299952 Eh
Thermal correction to Gibbs Free Energy 0.230488 Eh
Sum of electronic and zero-point Energies -990.802952 Eh
Sum of electronic and thermal Energies -990.784193 Eh
Sum of electronic and thermal Enthalpies -990.783249 Eh
Sum of electronic and thermal Free Energies -990.852713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7964 0.6622 -0.7664 2.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1945 -126.8988 -133.8984 4.4184 1.6941 -7.6635

Report data Creative Commons License
This HTML file Creative Commons License