GENERAL INFO

Title: 000267189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O
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: -917.189999618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2927 0.4574 1.9482 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0682 -126.9453 -125.4492 -9.5385 6.7780 -7.3397

JOB |

Energies

Energy Value Units
SCF Done: -917.189995973 Eh
Zero-point correction 0.304674 Eh
Thermal correction to Energy 0.320903 Eh
Thermal correction to Enthalpy 0.321848 Eh
Thermal correction to Gibbs Free Energy 0.261083 Eh
Sum of electronic and zero-point Energies -916.885322 Eh
Sum of electronic and thermal Energies -916.869093 Eh
Sum of electronic and thermal Enthalpies -916.868148 Eh
Sum of electronic and thermal Free Energies -916.928913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2912 -0.4194 1.9585 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9866 -126.8801 -125.6682 -9.5890 -6.7280 7.2457

Report data Creative Commons License
This HTML file Creative Commons License