GENERAL INFO

Title: 000295537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.168901305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0634 -0.6130 -0.2165 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6983 -121.1273 -131.9929 12.4413 4.2424 -2.2366

JOB |

Energies

Energy Value Units
SCF Done: -954.168878124 Eh
Zero-point correction 0.295103 Eh
Thermal correction to Energy 0.314599 Eh
Thermal correction to Enthalpy 0.315544 Eh
Thermal correction to Gibbs Free Energy 0.245512 Eh
Sum of electronic and zero-point Energies -953.873775 Eh
Sum of electronic and thermal Energies -953.854279 Eh
Sum of electronic and thermal Enthalpies -953.853335 Eh
Sum of electronic and thermal Free Energies -953.923366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0532 -0.6642 -0.1521 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0225 -122.0431 -131.4594 12.5182 3.1061 -3.1901

Report data Creative Commons License
This HTML file Creative Commons License