GENERAL INFO

Title: 000293847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.29611218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4546 1.4829 0.0157 6.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4655 -113.5789 -140.4631 -38.0587 -0.3611 0.3334

JOB |

Energies

Energy Value Units
SCF Done: -1029.29611105 Eh
Zero-point correction 0.298683 Eh
Thermal correction to Energy 0.318978 Eh
Thermal correction to Enthalpy 0.319922 Eh
Thermal correction to Gibbs Free Energy 0.246534 Eh
Sum of electronic and zero-point Energies -1028.997428 Eh
Sum of electronic and thermal Energies -1028.977133 Eh
Sum of electronic and thermal Enthalpies -1028.976189 Eh
Sum of electronic and thermal Free Energies -1029.049577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4586 1.4658 -0.0077 6.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9337 -113.9101 -140.4672 -37.9838 0.0503 -0.0371

Report data Creative Commons License
This HTML file Creative Commons License