GENERAL INFO

Title: 000299414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2
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: -953.037223976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7679 0.0922 -2.1519 2.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7882 -113.2329 -143.8199 -0.0427 10.7331 1.0307

JOB |

Energies

Energy Value Units
SCF Done: -953.037206472 Eh
Zero-point correction 0.275997 Eh
Thermal correction to Energy 0.293927 Eh
Thermal correction to Enthalpy 0.294871 Eh
Thermal correction to Gibbs Free Energy 0.226680 Eh
Sum of electronic and zero-point Energies -952.761210 Eh
Sum of electronic and thermal Energies -952.743280 Eh
Sum of electronic and thermal Enthalpies -952.742336 Eh
Sum of electronic and thermal Free Energies -952.810527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7381 0.0328 -2.1640 2.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3095 -113.2080 -144.2421 -0.1696 9.8726 0.2770

Report data Creative Commons License
This HTML file Creative Commons License